N-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine

• ChemBase编号: 608709
• 分子式: C20H31N3O3S
• 平均质量: 393.54344
• 单一同位素质量: 393.20861287
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(C1CCCCC1)CC#C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(C1CCCCC1)CC#C
• InChI: InChI=1S/C20H31N3O3S/c1-3-11-22(18-7-5-4-6-8-18)15-19-14-21-20(23(19)12-13-26-2)27(24,25)16-17-9-10-17/h1,14,17-18H,4-13,15-16H2,2H3
• InChIKey: YKHAAAFMHHDKPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• IUPAC传统名: N-{[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• 别名: N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-2-propyn-1-ylcyclohexanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5370579
• LogD (pH = 7.4): 2.3462477
• Log P: 2.3775527
• 摩尔折射率: 107.3035 cm^3
• 极化性: 42.198643 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: 2.97
• LOG S: -2.22
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 10