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

• ChemBase编号: 713993
• 分子式: C28H33FN4O4
• 平均质量: 508.5844232
• 单一同位素质量: 508.24858378
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1c(F)cccc1)CCCN1C(=O)CCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1ccccc1F)CCCN1CCCC1=O)c(n2)N(C)C)OC
• InChI: InChI=1S/C28H33FN4O4/c1-31(2)27-19(17-21-23(36-3)12-13-24(37-4)26(21)30-27)18-33(16-8-15-32-14-7-11-25(32)34)28(35)20-9-5-6-10-22(20)29/h5-6,9-10,12-13,17H,7-8,11,14-16,18H2,1-4H3
• InChIKey: FFWMHDUYRVYNIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.188035
• LogD (pH = 7.4): 3.2153683
• Log P: 3.2157283
• 摩尔折射率: 141.3996 cm^3
• 极化性: 54.097336 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.78
• LOG S: -4.15
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7