propyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

• ChemBase编号: 154730
• 分子式: C28H30FNO5
• 平均质量: 479.5399032
• 单一同位素质量: 479.21080129
• SMILES: CCCOC(=O)C1=C(NC2=C(C1c1ccccc1F)C(=O)CC(C2)c1ccc(c(c1)OC)OC)C
• Canonical SMILES: CCCOC(=O)C1=C(C)NC2=C(C1c1ccccc1F)C(=O)CC(C2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C28H30FNO5/c1-5-12-35-28(32)25-16(2)30-21-13-18(17-10-11-23(33-3)24(15-17)34-4)14-22(31)27(21)26(25)19-8-6-7-9-20(19)29/h6-11,15,18,26,30H,5,12-14H2,1-4H3
• InChIKey: JYAOIVVCGRSAFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
• IUPAC传统名: propyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• 别名: 7-(3,4-Dimethoxyphenyl)-4-(2-fluorophenyl)-1,4,5,6,7,8-hexahydro-2-methyl-5-oxo-3-quinolinecarboxylic acid propyl ester; SJ000025081; 2-Amino-7-(2-furanyl)-7,8-dihydro-5(6H)-quinazolinone; NKY80

登记号

• CAS号: 299442-43-6; 421571-66-6
• MDL号: MFCD02224187; MFCD02026323
• PubChem SID: 162248868
• PubChem CID: 3132463

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2595162
• LogD (pH = 7.4): 4.2680745
• Log P: 4.2681847
• 摩尔折射率: 133.4287 cm^3
• 极化性: 50.43919 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ≥30 mg/mL; DMSO: ≥40 mg/mL
• 外观: off-white to light brown powder; pale yellow powder

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 25; 25-50/53
• 安全公开号: 45; 45-60-61
• GHS危险品标识: GHS06; GHS09
• GHS警示词: Danger
• GHS危险声明: H301; H301-H410
• GHS警示性声明: P273-P301 + P310-P501; P301 + P310
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C12H11N3O2; C28H30FNO5

详细说明

Sigma Aldrich - S8076

Biochem/physiol Actions
SJ000025081 is an antimalarial compound that inhibit the growth of asexual blood-stage P. falciparum in cultured red blood cells.

Sigma Aldrich - N2165

Biochem/physiol Actions
NKY80 is a selective adenylyl cyclase-V inhibitor with greater than 200-fold selectivity for type V over the type II isoform.