N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 698677
• 分子式: C30H36N4O3
• 平均质量: 500.63184
• 单一同位素质量: 500.27874103
• SMILES: c1(c(CN(C(=O)c2occc2)CCC2=CCCCC2)cc2c(n1)ccc(c2)C)N1CCN(C(=O)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)N1CCN(CC1)C(=O)C)CN(C(=O)c1ccco1)CCC1=CCCCC1
• InChI: InChI=1S/C30H36N4O3/c1-22-10-11-27-25(19-22)20-26(29(31-27)33-16-14-32(15-17-33)23(2)35)21-34(30(36)28-9-6-18-37-28)13-12-24-7-4-3-5-8-24/h6-7,9-11,18-20H,3-5,8,12-17,21H2,1-2H3
• InChIKey: ADULBYYTYZIXPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]furan-2-carboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-6-methyl-3-quinolinyl]methyl}-N-[2-(1-cyclohexen-1-yl)ethyl]-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.224447
• LogD (pH = 7.4): 4.5719
• Log P: 4.578868
• 摩尔折射率: 147.2322 cm^3
• 极化性: 56.26777 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.98
• LOG S: -5.97
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 7