(2E)-N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

• ChemBase编号: 465748
• 分子式: C36H44N4O4
• 平均质量: 596.75896
• 单一同位素质量: 596.33625591
• SMILES: c1(c(CN(C(=O)/C=C/c2cc(c(cc2)OC)OC)CCC2=CCCCC2)cc2c(n1)ccc(c2)C)N1CCN(C(=O)C)CC1
• Canonical SMILES: COc1cc(/C=C/C(=O)N(Cc2cc3cc(C)ccc3nc2N2CCN(CC2)C(=O)C)CCC2=CCCCC2)ccc1OC
• InChI: InChI=1S/C36H44N4O4/c1-26-10-13-32-30(22-26)24-31(36(37-32)39-20-18-38(19-21-39)27(2)41)25-40(17-16-28-8-6-5-7-9-28)35(42)15-12-29-11-14-33(43-3)34(23-29)44-4/h8,10-15,22-24H,5-7,9,16-21,25H2,1-4H3/b15-12+
• InChIKey: USQREDLVJLMISI-NTCAYCPXSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
• 别名: (2E)-N-{[2-(4-acetyl-1-piperazinyl)-6-methyl-3-quinolinyl]methyl}-N-[2-(1-cyclohexen-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)acrylamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.3541093
• LogD (pH = 7.4): 5.701568
• Log P: 5.7085366
• 摩尔折射率: 177.5134 cm^3
• 极化性: 68.176895 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.14
• LOG S: -7.42
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8