4-fluoro-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

• ChemBase编号: 629201
• 分子式: C29H33FN4O4
• 平均质量: 520.5951232
• 单一同位素质量: 520.24858378
• SMILES: c1(c(CN(C(=O)c2ccc(cc2)F)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(cc1)F)CCCN1CCCC1=O)N1CCOCC1
• InChI: InChI=1S/C29H33FN4O4/c1-37-25-10-7-22-18-23(28(31-26(22)19-25)33-14-16-38-17-15-33)20-34(13-3-12-32-11-2-4-27(32)35)29(36)21-5-8-24(30)9-6-21/h5-10,18-19H,2-4,11-17,20H2,1H3
• InChIKey: SCYZHVQLHHYWPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• IUPAC传统名: 4-fluoro-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• 别名: 4-fluoro-N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-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): 2.6758292
• LogD (pH = 7.4): 3.1437106
• Log P: 3.1548991
• 摩尔折射率: 144.0109 cm^3
• 极化性: 55.217472 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.15
• LOG S: -5.09
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8