N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-2,3-dimethoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

• ChemBase编号: 482003
• 分子式: C28H33FN4O4
• 平均质量: 508.5844232
• 单一同位素质量: 508.24858378
• SMILES: c1(c(nc2c(c1)ccc(c2)F)N(C)C)CN(C(=O)c1c(c(OC)ccc1)OC)CCCN1C(=O)CCC1
• Canonical SMILES: COc1c(OC)cccc1C(=O)N(Cc1cc2ccc(cc2nc1N(C)C)F)CCCN1CCCC1=O
• InChI: InChI=1S/C28H33FN4O4/c1-31(2)27-20(16-19-11-12-21(29)17-23(19)30-27)18-33(15-7-14-32-13-6-10-25(32)34)28(35)22-8-5-9-24(36-3)26(22)37-4/h5,8-9,11-12,16-17H,6-7,10,13-15,18H2,1-4H3
• InChIKey: LVKKZSBBYOBKPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-2,3-dimethoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-2,3-dimethoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• 别名: N-{[2-(dimethylamino)-7-fluoro-3-quinolinyl]methyl}-2,3-dimethoxy-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): 3.0950844
• LogD (pH = 7.4): 3.213973
• Log P: 3.2157283
• 摩尔折射率: 141.3996 cm^3
• 极化性: 54.093166 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: 4.08
• LOG S: -3.62
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7