N-(furan-2-ylmethyl)-5,6-dimethyl-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 736655
• 分子式: C30H32N4O4
• 平均质量: 512.59948
• 单一同位素质量: 512.24235552
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1c(nc2c(c1)cc1c(c2)CCC1)N1CCOCC1)Cc1occc1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)Cc1ccco1
• InChI: InChI=1S/C30H32N4O4/c1-19-13-26(29(35)31-20(19)2)30(36)34(18-25-7-4-10-38-25)17-24-15-23-14-21-5-3-6-22(21)16-27(23)32-28(24)33-8-11-37-12-9-33/h4,7,10,13-16H,3,5-6,8-9,11-12,17-18H2,1-2H3,(H,31,35)
• InChIKey: ZIBQEPWQWINFHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-5,6-dimethyl-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-5,6-dimethyl-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(2-furylmethyl)-5,6-dimethyl-N-{[2-(4-morpholinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.002416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3273315
• LogD (pH = 7.4): 3.835462
• Log P: 3.8484826
• 摩尔折射率: 148.0715 cm^3
• 极化性: 56.114037 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.96
• 极化表面积: 91.67 Å^2
• 可自由旋转的化学键: 6