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

• ChemBase编号: 390201
• 分子式: C30H35FN4O4
• 平均质量: 534.6217032
• 单一同位素质量: 534.26423384
• SMILES: c1(c(CN(C(=O)Cc2ccc(F)cc2)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)Cc1ccc(cc1)F)CCCN1CCCC1=O)N1CCOCC1
• InChI: InChI=1S/C30H35FN4O4/c1-38-26-10-7-23-19-24(30(32-27(23)20-26)34-14-16-39-17-15-34)21-35(13-3-12-33-11-2-4-28(33)36)29(37)18-22-5-8-25(31)9-6-22/h5-10,19-20H,2-4,11-18,21H2,1H3
• InChIKey: QNYQARMSGTXORB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• 别名: 2-(4-fluorophenyl)-N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6559448
• LogD (pH = 7.4): 3.1238742
• Log P: 3.1350646
• 摩尔折射率: 148.0623 cm^3
• 极化性: 57.270237 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: 3.94
• LOG S: -4.31
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 9