3-methoxy-N-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)benzamide

• ChemBase编号: 737110
• 分子式: C29H30N2O4
• 平均质量: 470.5595
• 单一同位素质量: 470.22055745
• SMILES: n1c(c(CN(C(=O)c2cc(OC)ccc2)CCOC)cc2c1cc(cc2)OC)c1cc(ccc1)C
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)OC)Cc1cc2ccc(cc2nc1c1cccc(c1)C)OC
• InChI: InChI=1S/C29H30N2O4/c1-20-7-5-8-22(15-20)28-24(16-21-11-12-26(35-4)18-27(21)30-28)19-31(13-14-33-2)29(32)23-9-6-10-25(17-23)34-3/h5-12,15-18H,13-14,19H2,1-4H3
• InChIKey: CWXFTZNEJNURQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 3-methoxy-N-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)benzamide
• 别名: 3-methoxy-N-(2-methoxyethyl)-N-{[7-methoxy-2-(3-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): 5.3262568
• LogD (pH = 7.4): 5.337401
• Log P: 5.337545
• 摩尔折射率: 137.239 cm^3
• 极化性: 55.221962 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.65
• LOG S: -4.93
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6