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

• ChemBase编号: 437046
• 分子式: C28H34N4O5S
• 平均质量: 538.65836
• 单一同位素质量: 538.22499121
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCN(C(=O)C)CC1)CN(C(=O)c1sccc1)CC1OCCC1
• Canonical SMILES: COc1ccc(c2c1nc(N1CCN(CC1)C(=O)C)c(c2)CN(C(=O)c1cccs1)CC1CCCO1)OC
• InChI: InChI=1S/C28H34N4O5S/c1-19(33)30-10-12-31(13-11-30)27-20(16-22-23(35-2)8-9-24(36-3)26(22)29-27)17-32(18-21-6-4-14-37-21)28(34)25-7-5-15-38-25/h5,7-9,15-16,21H,4,6,10-14,17-18H2,1-3H3
• InChIKey: ZAMDYXLEVRGCNP-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}-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-5,8-dimethoxy-3-quinolinyl]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): 2.923495
• LogD (pH = 7.4): 2.945718
• Log P: 2.9460092
• 摩尔折射率: 146.5981 cm^3
• 极化性: 56.77132 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: 2.7
• LOG S: -3.4
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 6