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

• ChemBase编号: 673135
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(C)C)CN(C(=O)c1cc(OC)ccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)OC)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C24H29N3O4/c1-26(2)23-19(13-17-9-10-21(31-5)15-22(17)25-23)16-27(11-12-29-3)24(28)18-7-6-8-20(14-18)30-4/h6-10,13-15H,11-12,16H2,1-5H3
• InChIKey: ZMTPQCBDNSCPOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-3-methoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-3-methoxy-N-(2-methoxyethyl)benzamide
• 别名: N-{[2-(dimethylamino)-7-methoxy-3-quinolinyl]methyl}-3-methoxy-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9378612
• LogD (pH = 7.4): 3.4790614
• Log P: 3.4935493
• 摩尔折射率: 122.1757 cm^3
• 极化性: 47.2717 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.47
• LOG S: -3.97
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 5