N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 825501
• 分子式: C29H35N5O2S
• 平均质量: 517.6855
• 单一同位素质量: 517.25114639
• SMILES: c1(c(CN(C(=O)c2scnc2)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)c1cncs1)CCC1=CCCCC1
• InChI: InChI=1S/C29H35N5O2S/c1-21-8-9-26-24(16-21)17-25(28(31-26)33-14-12-32(13-15-33)22(2)35)19-34(29(36)27-18-30-20-37-27)11-10-23-6-4-3-5-7-23/h6,8-9,16-18,20H,3-5,7,10-15,19H2,1-2H3
• InChIKey: OSSWOFUIUIELCL-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]-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-1,3-thiazole-5-carboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-6-methyl-3-quinolinyl]methyl}-N-[2-(1-cyclohexen-1-yl)ethyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9554255
• LogD (pH = 7.4): 4.3028855
• Log P: 4.3098536
• 摩尔折射率: 149.8338 cm^3
• 极化性: 57.18599 Å^3
• 极化表面积: 69.64 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: 3.53
• LOG S: -5.89
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7