3-methoxy-N-(2-methoxyethyl)-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}benzamide

• ChemBase编号: 463859
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: c1(c(CN(C(=O)c2cc(OC)ccc2)CCOC)cc2c(n1)ccc(c2)C)N1CCCC1
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)OC)Cc1cc2cc(C)ccc2nc1N1CCCC1
• InChI: InChI=1S/C26H31N3O3/c1-19-9-10-24-21(15-19)16-22(25(27-24)28-11-4-5-12-28)18-29(13-14-31-2)26(30)20-7-6-8-23(17-20)32-3/h6-10,15-17H,4-5,11-14,18H2,1-3H3
• InChIKey: ZQUQMLXAYKRXHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-(2-methoxyethyl)-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}benzamide
• IUPAC传统名: 3-methoxy-N-(2-methoxyethyl)-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}benzamide
• 别名: 3-methoxy-N-(2-methoxyethyl)-N-{[6-methyl-2-(1-pyrrolidinyl)-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): 4.2017055
• LogD (pH = 7.4): 4.5630484
• Log P: 4.5704393
• 摩尔折射率: 128.2947 cm^3
• 极化性: 49.48388 Å^3
• 极化表面积: 54.9 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: 4
• 质子供体: 0
• Log P: 5.31
• LOG S: -5.21
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6