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

• ChemBase编号: 397783
• 分子式: C30H29ClN2O4
• 平均质量: 517.01526
• 单一同位素质量: 516.1815851
• SMILES: n1c(c(CN(C(=O)c2cc(Cl)ccc2)C2CC2)cc2c1cc(c(c2OC)OC)OC)c1c(C)cccc1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)c1cccc(c1)Cl)C1CC1)c(n2)c1ccccc1C
• InChI: InChI=1S/C30H29ClN2O4/c1-18-8-5-6-11-23(18)27-20(15-24-25(32-27)16-26(35-2)29(37-4)28(24)36-3)17-33(22-12-13-22)30(34)19-9-7-10-21(31)14-19/h5-11,14-16,22H,12-13,17H2,1-4H3
• InChIKey: BIEKLINTMOGQBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.242526
• LogD (pH = 7.4): 6.295735
• Log P: 6.2964587
• 摩尔折射率: 144.6747 cm^3
• 极化性: 58.143383 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.96
• LOG S: -6.14
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5