N-{[2-(4-acetylpiperazin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-3-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 857273
• 分子式: C29H36N4O5S
• 平均质量: 552.68494
• 单一同位素质量: 552.24064127
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCN(C(=O)C)CC1)CN(C(=O)c1c(ccs1)C)CC1OCCC1
• Canonical SMILES: COc1ccc(c2c1nc(N1CCN(CC1)C(=O)C)c(c2)CN(C(=O)c1sccc1C)CC1CCCO1)OC
• InChI: InChI=1S/C29H36N4O5S/c1-19-9-15-39-27(19)29(35)33(18-22-6-5-14-38-22)17-21-16-23-24(36-3)7-8-25(37-4)26(23)30-28(21)32-12-10-31(11-13-32)20(2)34/h7-9,15-16,22H,5-6,10-14,17-18H2,1-4H3
• InChIKey: ZRPNQHBOPBVYFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-3-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-3-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-5,8-dimethoxy-3-quinolinyl]methyl}-3-methyl-N-(tetrahydro-2-furanylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.4369164
• LogD (pH = 7.4): 3.4591396
• Log P: 3.4594307
• 摩尔折射率: 151.6393 cm^3
• 极化性: 58.526176 Å^3
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.44
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 6