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

• ChemBase编号: 355163
• 分子式: C30H42N4O5
• 平均质量: 538.67828
• 单一同位素质量: 538.31552046
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCN(C(=O)C)CC1)CN(C(=O)CC1CCCC1)CC1OCCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)CC1CCCC1)CC1CCCO1)c(n2)N1CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C30H42N4O5/c1-21(35)32-12-14-33(15-13-32)30-23(18-25-26(37-2)10-11-27(38-3)29(25)31-30)19-34(20-24-9-6-16-39-24)28(36)17-22-7-4-5-8-22/h10-11,18,22,24H,4-9,12-17,19-20H2,1-3H3
• InChIKey: DOICHNBWVDXWIE-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}-2-cyclopentyl-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-2-cyclopentyl-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-5,8-dimethoxy-3-quinolinyl]methyl}-2-cyclopentyl-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.0139697
• LogD (pH = 7.4): 3.0361974
• Log P: 3.0364885
• 摩尔折射率: 150.214 cm^3
• 极化性: 59.028404 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: 3.36
• LOG S: -4.67
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 7