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

• ChemBase编号: 720972
• 分子式: C30H36N4O5
• 平均质量: 532.63064
• 单一同位素质量: 532.26857027
• SMILES: c1(c(CN(C(=O)c2c(OC)cccc2)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccccc1C(=O)N(Cc1cc2ccc(cc2nc1N1CCOCC1)OC)CCCN1CCCC1=O
• InChI: InChI=1S/C30H36N4O5/c1-37-24-11-10-22-19-23(29(31-26(22)20-24)33-15-17-39-18-16-33)21-34(14-6-13-32-12-5-9-28(32)35)30(36)25-7-3-4-8-27(25)38-2/h3-4,7-8,10-11,19-20H,5-6,9,12-18,21H2,1-2H3
• InChIKey: MBAGOJPVTNNWRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• IUPAC传统名: 2-methoxy-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• 别名: 2-methoxy-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.375456
• LogD (pH = 7.4): 2.8433375
• Log P: 2.854526
• 摩尔折射率: 150.2577 cm^3
• 极化性: 58.07532 Å^3
• 极化表面积: 84.44 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: 6
• 质子供体: 0
• Log P: 4.15
• LOG S: -3.72
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 8