butyl({[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 826566
• 分子式: C20H35N3O2S
• 平均质量: 381.5758
• 单一同位素质量: 381.24499838
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CCCC)C)CC1CCCCC1
• Canonical SMILES: CCCCN(Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1)C
• InChI: InChI=1S/C20H35N3O2S/c1-3-4-12-22(2)15-19-13-21-20(26(24,25)16-18-10-11-18)23(19)14-17-8-6-5-7-9-17/h13,17-18H,3-12,14-16H2,1-2H3
• InChIKey: KOKZIZWZPUICRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl({[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: butyl({[3-(cyclohexylmethyl)-2-cyclopropylmethanesulfonylimidazol-4-yl]methyl})methylamine
• 别名: N-({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-N-methyl-1-butanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7151613
• LogD (pH = 7.4): 3.7731404
• Log P: 3.8353572
• 摩尔折射率: 107.2842 cm^3
• 极化性: 42.589348 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 4.79
• LOG S: -2.73
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8