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

• ChemBase编号: 528781
• 分子式: C31H38N4O5
• 平均质量: 546.65722
• 单一同位素质量: 546.28422034
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCN(C(=O)C)CC1)CN(C(=O)c1ccc(cc1)C)CC1OCCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1ccc(cc1)C)CC1CCCO1)c(n2)N1CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C31H38N4O5/c1-21-7-9-23(10-8-21)31(37)35(20-25-6-5-17-40-25)19-24-18-26-27(38-3)11-12-28(39-4)29(26)32-30(24)34-15-13-33(14-16-34)22(2)36/h7-12,18,25H,5-6,13-17,19-20H2,1-4H3
• InChIKey: GVMAWAYBYVUTTJ-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}-4-methyl-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-4-methyl-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-5,8-dimethoxy-3-quinolinyl]methyl}-4-methyl-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.5240347
• LogD (pH = 7.4): 3.5462582
• Log P: 3.5465493
• 摩尔折射率: 154.7494 cm^3
• 极化性: 59.84562 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: 3.42
• LOG S: -4.86
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 6