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

• ChemBase编号: 713424
• 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)c2cocc2)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)c1cocc1)CCC1=CCCCC1
• InChI: InChI=1S/C30H36N4O3/c1-22-8-9-28-26(18-22)19-27(29(31-28)33-15-13-32(14-16-33)23(2)35)20-34(30(36)25-11-17-37-21-25)12-10-24-6-4-3-5-7-24/h6,8-9,11,17-19,21H,3-5,7,10,12-16,20H2,1-2H3
• InChIKey: XTELVNLGJMFAFV-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-3-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-3-carboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-6-methyl-3-quinolinyl]methyl}-N-[2-(1-cyclohexen-1-yl)ethyl]-3-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3044415
• LogD (pH = 7.4): 4.651899
• Log P: 4.658867
• 摩尔折射率: 147.3547 cm^3
• 极化性: 56.264275 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: -6.21
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 7