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

• ChemBase编号: 817351
• 分子式: C27H36N4O5
• 平均质量: 496.59854
• 单一同位素质量: 496.26857027
• SMILES: c1(c(CN(C(=O)C2OCCC2)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)C1CCCO1)CCCN1CCCC1=O)N1CCOCC1
• InChI: InChI=1S/C27H36N4O5/c1-34-22-8-7-20-17-21(26(28-23(20)18-22)30-12-15-35-16-13-30)19-31(27(33)24-5-3-14-36-24)11-4-10-29-9-2-6-25(29)32/h7-8,17-18,24H,2-6,9-16,19H2,1H3
• InChIKey: FJXLVRKPXDFPTO-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]oxolane-2-carboxamide
• IUPAC传统名: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxolane-2-carboxamide
• 别名: N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.907658
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.1225412
• LogD (pH = 7.4): 1.5904648
• Log P: 1.601655
• 摩尔折射率: 136.8637 cm^3
• 极化性: 53.517597 Å^3
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.94
• LOG S: -1.9
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 8