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

• ChemBase编号: 718762
• 分子式: C27H28N4O3S
• 平均质量: 488.60122
• 单一同位素质量: 488.18821178
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)cc1c(c2)CCC1)N1CCOCC1)Cc1occc1
• Canonical SMILES: Cc1scc(n1)C(=O)N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)Cc1ccco1
• InChI: InChI=1S/C27H28N4O3S/c1-18-28-25(17-35-18)27(32)31(16-23-6-3-9-34-23)15-22-13-21-12-19-4-2-5-20(19)14-24(21)29-26(22)30-7-10-33-11-8-30/h3,6,9,12-14,17H,2,4-5,7-8,10-11,15-16H2,1H3
• InChIKey: WXORCNMYWNDVMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0763316
• LogD (pH = 7.4): 4.5845556
• Log P: 4.5974803
• 摩尔折射率: 136.4421 cm^3
• 极化性: 52.155926 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.0
• LOG S: -5.6
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6