N-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 732580
• 分子式: C29H28N2O5
• 平均质量: 484.54302
• 单一同位素质量: 484.19982201
• SMILES: n1c(c(CN(C(=O)c2cc3c(OCO3)cc2)CCOC)cc2c1cc(cc2)OC)c1cc(ccc1)C
• Canonical SMILES: COCCN(C(=O)c1ccc2c(c1)OCO2)Cc1cc2ccc(cc2nc1c1cccc(c1)C)OC
• InChI: InChI=1S/C29H28N2O5/c1-19-5-4-6-21(13-19)28-23(14-20-7-9-24(34-3)16-25(20)30-28)17-31(11-12-33-2)29(32)22-8-10-26-27(15-22)36-18-35-26/h4-10,13-16H,11-12,17-18H2,1-3H3
• InChIKey: UCNNFWYMNRMRAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(2-methoxyethyl)-N-{[7-methoxy-2-(3-methylphenyl)-3-quinolinyl]methyl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.1071615
• LogD (pH = 7.4): 5.1183057
• Log P: 5.1184497
• 摩尔折射率: 136.5427 cm^3
• 极化性: 55.13117 Å^3
• 极化表面积: 70.12 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: 6
• 质子供体: 0
• Log P: 5.23
• LOG S: -4.31
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 6