N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-4-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase编号: 767565
• 分子式: C28H27FN4O3
• 平均质量: 486.5373832
• 单一同位素质量: 486.20671896
• SMILES: c1(c(nc2c(c1)ccc(c2)F)N(C)C)CN(C(=O)c1ccc(N2C(=O)CCC2)cc1)Cc1occc1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(cc1)N1CCCC1=O)Cc1ccco1)N(C)C
• InChI: InChI=1S/C28H27FN4O3/c1-31(2)27-21(15-20-7-10-22(29)16-25(20)30-27)17-32(18-24-5-4-14-36-24)28(35)19-8-11-23(12-9-19)33-13-3-6-26(33)34/h4-5,7-12,14-16H,3,6,13,17-18H2,1-2H3
• InChIKey: YHMJCZKLYDRLHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-4-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-4-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-{[2-(dimethylamino)-7-fluoro-3-quinolinyl]methyl}-N-(2-furylmethyl)-4-(2-oxo-1-pyrrolidinyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9914477
• LogD (pH = 7.4): 4.110314
• Log P: 4.1120687
• 摩尔折射率: 136.2999 cm^3
• 极化性: 51.80495 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.53
• LOG S: -7.44
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 6