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

• ChemBase编号: 649206
• 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)Cc1cscc1)CC1OCCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)Cc1cscc1)CC1CCCO1)c(n2)N1CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C29H36N4O5S/c1-20(34)31-9-11-32(12-10-31)29-22(16-24-25(36-2)6-7-26(37-3)28(24)30-29)17-33(18-23-5-4-13-38-23)27(35)15-21-8-14-39-19-21/h6-8,14,16,19,23H,4-5,9-13,15,17-18H2,1-3H3
• InChIKey: NZVRCROHMVGBLG-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)-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(thiophen-3-yl)acetamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-5,8-dimethoxy-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.771217
• LogD (pH = 7.4): 2.7934442
• Log P: 2.7937353
• 摩尔折射率: 150.8654 cm^3
• 极化性: 58.80294 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.28
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 7