N-(2-methoxyethyl)-4-methyl-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}benzamide

• ChemBase编号: 319608
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: c1(c(CN(C(=O)c2ccc(cc2)C)CCOC)cc2c(n1)ccc(c2)C)N1CCCC1
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)C)Cc1cc2cc(C)ccc2nc1N1CCCC1
• InChI: InChI=1S/C26H31N3O2/c1-19-6-9-21(10-7-19)26(30)29(14-15-31-3)18-23-17-22-16-20(2)8-11-24(22)27-25(23)28-12-4-5-13-28/h6-11,16-17H,4-5,12-15,18H2,1-3H3
• InChIKey: DYBYOBOJVZQQQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-methyl-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}benzamide
• IUPAC传统名: N-(2-methoxyethyl)-4-methyl-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}benzamide
• 别名: N-(2-methoxyethyl)-4-methyl-N-{[6-methyl-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.872798
• LogD (pH = 7.4): 5.2341413
• Log P: 5.2415323
• 摩尔折射率: 126.8727 cm^3
• 极化性: 48.75031 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.59
• LOG S: -6.01
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6