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

• ChemBase编号: 666260
• 分子式: C23H31N3O3S
• 平均质量: 429.57554
• 单一同位素质量: 429.20861287
• SMILES: c1(n(c(cn1)CN(C1CCCCC1)CC#C)Cc1ccccc1)S(=O)(=O)CCOC
• Canonical SMILES: COCCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(C1CCCCC1)CC#C
• InChI: InChI=1S/C23H31N3O3S/c1-3-14-25(21-12-8-5-9-13-21)19-22-17-24-23(30(27,28)16-15-29-2)26(22)18-20-10-6-4-7-11-20/h1,4,6-7,10-11,17,21H,5,8-9,12-16,18-19H2,2H3
• InChIKey: XGXSAVSKGNKNKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.095692
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4853487
• LogD (pH = 7.4): 3.2904997
• Log P: 3.3214488
• 摩尔折射率: 119.5605 cm^3
• 极化性: 46.983437 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: 4.13
• LOG S: -3.3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 10