4-{11-ethyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl}benzoic acid

• ChemBase编号: 234108
• 分子式: C19H18N2O3S
• 平均质量: 354.42282
• 单一同位素质量: 354.10381345
• SMILES: c12c(c(=O)[nH]c(n1)c1ccc(C(=O)O)cc1)c1c(s2)CC(CC1)CC
• Canonical SMILES: CCC1CCc2c(C1)sc1c2c(=O)[nH]c(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H18N2O3S/c1-2-10-3-8-13-14(9-10)25-18-15(13)17(22)20-16(21-18)11-4-6-12(7-5-11)19(23)24/h4-7,10H,2-3,8-9H2,1H3,(H,23,24)(H,20,21,22)
• InChIKey: XHGCRGNOUURQTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{11-ethyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-5-yl}benzoic acid
• IUPAC传统名: 4-{11-ethyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-5-yl}benzoic acid
• 别名: 4-(7-ethyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)benzoic acid

登记号

• MDL号: MFCD05262605
• PubChem SID: 164290018
• PubChem CID: 5018360

理论计算性质

• Acid pKa: 3.9132288
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9524045
• LogD (pH = 7.4): 1.3397901
• Log P: 4.5479174
• 摩尔折射率: 98.1522 cm^3
• 极化性: 35.763096 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.667

产品相关信息

• 纯度: 95%