{[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)(2-methylpropyl)amine

• ChemBase编号: 351712
• 分子式: C19H35N3O3S
• 平均质量: 385.5645
• 单一同位素质量: 385.239913
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN(CC(C)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN(CC(C)C)C
• InChI: InChI=1S/C19H35N3O3S/c1-16(2)13-21(3)14-18-12-20-19(22(18)10-11-25-4)26(23,24)15-17-8-6-5-7-9-17/h12,16-17H,5-11,13-15H2,1-4H3
• InChIKey: ZYXQDUGFFCUIIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)(2-methylpropyl)amine
• IUPAC传统名: {[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)(2-methylpropyl)amine
• 别名: N-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N,2-dimethyl-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5804116
• LogD (pH = 7.4): 2.8245385
• Log P: 2.9282084
• 摩尔折射率: 106.2563 cm^3
• 极化性: 42.176422 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: 3.47
• LOG S: -1.55
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8