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

• ChemBase编号: 656083
• 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)C1CCCCC1)CC1OCCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)C1CCCCC1)CC1CCCO1)c(n2)N1CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C30H42N4O5/c1-21(35)32-13-15-33(16-14-32)29-23(18-25-26(37-2)11-12-27(38-3)28(25)31-29)19-34(20-24-10-7-17-39-24)30(36)22-8-5-4-6-9-22/h11-12,18,22,24H,4-10,13-17,19-20H2,1-3H3
• InChIKey: KXSDHJKRFZKFMQ-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)cyclohexanecarboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-5,8-dimethoxy-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.2699366
• LogD (pH = 7.4): 3.2921646
• Log P: 3.2924557
• 摩尔折射率: 150.2399 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: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.03
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 6