N-cyclopropyl-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}furan-3-carboxamide

• ChemBase编号: 581932
• 分子式: C28H28N2O5
• 平均质量: 472.53232
• 单一同位素质量: 472.19982201
• SMILES: n1c(c(CN(C(=O)c2cocc2)C2CC2)cc2c1cc(c(c2OC)OC)OC)c1c(C)cccc1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)c1cocc1)C1CC1)c(n2)c1ccccc1C
• InChI: InChI=1S/C28H28N2O5/c1-17-7-5-6-8-21(17)25-19(15-30(20-9-10-20)28(31)18-11-12-35-16-18)13-22-23(29-25)14-24(32-2)27(34-4)26(22)33-3/h5-8,11-14,16,20H,9-10,15H2,1-4H3
• InChIKey: UPHLNFSLRAFMNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}furan-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}furan-3-carboxamide
• 别名: N-cyclopropyl-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)-3-quinolinyl]methyl}-3-furamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.778727
• LogD (pH = 7.4): 4.8319354
• Log P: 4.8326592
• 摩尔折射率: 132.3833 cm^3
• 极化性: 53.14198 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.35
• LOG S: -4.77
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 5