N-(1-{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 576000
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CC(NC(=O)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(C)ccc2cc1CN1CCC(C1)NC(=O)C
• InChI: InChI=1S/C24H27N3O2/c1-16-4-5-19-13-20(14-27-11-10-21(15-27)25-17(2)28)24(26-23(19)12-16)18-6-8-22(29-3)9-7-18/h4-9,12-13,21H,10-11,14-15H2,1-3H3,(H,25,28)
• InChIKey: DPNBQMGDNKAFKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-(1-{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}pyrrolidin-3-yl)acetamide
• 别名: N-(1-{[2-(4-methoxyphenyl)-7-methyl-3-quinolinyl]methyl}-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.738218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4858698
• LogD (pH = 7.4): 2.2201996
• Log P: 3.4311876
• 摩尔折射率: 114.7508 cm^3
• 极化性: 47.152447 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.26
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5