{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine

• ChemBase编号: 403827
• 分子式: C20H31N3O3S
• 平均质量: 393.54344
• 单一同位素质量: 393.20861287
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN(CC#C)CC=C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN(CC#C)CC=C
• InChI: InChI=1S/C20H31N3O3S/c1-4-12-22(13-5-2)17-18-16-21-20(23(18)14-15-26-3)27(24,25)19-10-8-6-7-9-11-19/h1,5,16,19H,2,6-15,17H2,3H3
• InChIKey: TVLLHRDVNRJZDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine
• IUPAC传统名: {[2-(cycloheptanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(prop-2-en-1-yl)prop-2-yn-1-ylamine
• 别名: N-{[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-2-propyn-1-yl-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8425605
• LogD (pH = 7.4): 2.9238422
• Log P: 2.9249833
• 摩尔折射率: 109.0422 cm^3
• 极化性: 42.678204 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.33
• LOG S: -1.46
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 10