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

• ChemBase编号: 681776
• 分子式: C31H35FN4O4
• 平均质量: 546.6324032
• 单一同位素质量: 546.26423384
• SMILES: c1(c(CN(C(=O)/C=C/c2cc(F)ccc2)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)/C=C/c1cccc(c1)F)CCCN1CCCC1=O)N1CCOCC1
• InChI: InChI=1S/C31H35FN4O4/c1-39-27-10-9-24-20-25(31(33-28(24)21-27)35-15-17-40-18-16-35)22-36(14-4-13-34-12-3-7-29(34)37)30(38)11-8-23-5-2-6-26(32)19-23/h2,5-6,8-11,19-21H,3-4,7,12-18,22H2,1H3/b11-8+
• InChIKey: XLNPQHKCFUUYPQ-DHZHZOJOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1810849
• LogD (pH = 7.4): 3.6489682
• Log P: 3.6601567
• 摩尔折射率: 153.7566 cm^3
• 极化性: 58.94033 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: 4.76
• LOG S: -5.36
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 9