N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-3-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

• ChemBase编号: 571593
• 分子式: C29H36N4O5
• 平均质量: 520.61994
• 单一同位素质量: 520.26857027
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1cc(OC)ccc1)CCCN1C(=O)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)N(Cc1cc2c(OC)ccc(c2nc1N(C)C)OC)CCCN1CCCC1=O
• InChI: InChI=1S/C29H36N4O5/c1-31(2)28-21(18-23-24(37-4)12-13-25(38-5)27(23)30-28)19-33(16-8-15-32-14-7-11-26(32)34)29(35)20-9-6-10-22(17-20)36-3/h6,9-10,12-13,17-18H,7-8,11,14-16,19H2,1-5H3
• InChIKey: WATJYRXTKNRMRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-3-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-3-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-3-methoxy-N-[3-(2-oxo-1-pyrrolidinyl)propyl]benzamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.8876617
• LogD (pH = 7.4): 2.914995
• Log P: 2.9153552
• 摩尔折射率: 147.6464 cm^3
• 极化性: 56.951958 Å^3
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.79
• LOG S: -4.49
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 7