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

• ChemBase编号: 704045
• 分子式: C29H40N4O4
• 平均质量: 508.6523
• 单一同位素质量: 508.30495578
• SMILES: c1(c(CN(C(=O)C2CCCCC2)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)C1CCCCC1)CCCN1CCCC1=O)N1CCOCC1
• InChI: InChI=1S/C29H40N4O4/c1-36-25-11-10-23-19-24(28(30-26(23)20-25)32-15-17-37-18-16-32)21-33(29(35)22-7-3-2-4-8-22)14-6-13-31-12-5-9-27(31)34/h10-11,19-20,22H,2-9,12-18,21H2,1H3
• InChIKey: AAEJZRLALMVPCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7924042
• LogD (pH = 7.4): 3.2603345
• Log P: 3.2715251
• 摩尔折射率: 144.3262 cm^3
• 极化性: 56.498825 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: 4.26
• LOG S: -3.73
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8