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

• ChemBase编号: 584832
• 分子式: C19H31N3O3S
• 平均质量: 381.53274
• 单一同位素质量: 381.20861287
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCOCC1)CC1CCCCC1
• Canonical SMILES: O=S(=O)(c1ncc(n1CC1CCCCC1)CN1CCOCC1)CC1CC1
• InChI: InChI=1S/C19H31N3O3S/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: HQIBUDDVFBSVLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.289206
• LogD (pH = 7.4): 2.29291
• Log P: 2.2929575
• 摩尔折射率: 102.4851 cm^3
• 极化性: 40.73092 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 3.11
• LOG S: -1.02
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7