4-{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}thiomorpholine

• ChemBase编号: 666042
• 分子式: C19H31N3O2S2
• 平均质量: 397.59834
• 单一同位素质量: 397.18576925
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCSCC1)CC1CCCCC1
• Canonical SMILES: O=S(=O)(c1ncc(n1CC1CCCCC1)CN1CCSCC1)CC1CC1
• InChI: InChI=1S/C19H31N3O2S2/c23-26(24,15-17-6-7-17)19-20-12-18(14-21-8-10-25-11-9-21)22(19)13-16-4-2-1-3-5-16/h12,16-17H,1-11,13-15H2
• InChIKey: YUSPRGLWKYENTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8071434
• LogD (pH = 7.4): 2.871728
• Log P: 2.8726168
• 摩尔折射率: 108.7707 cm^3
• 极化性: 43.088024 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.85
• LOG S: -2.91
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7