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

• ChemBase编号: 524566
• 分子式: C23H33N3O2S
• 平均质量: 415.59202
• 单一同位素质量: 415.22934831
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1ccccc1)C)CC1CCCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1)Cc1ccccc1
• InChI: InChI=1S/C23H33N3O2S/c1-25(15-19-8-4-2-5-9-19)17-22-14-24-23(29(27,28)18-21-12-13-21)26(22)16-20-10-6-3-7-11-20/h2,4-5,8-9,14,20-21H,3,6-7,10-13,15-18H2,1H3
• InChIKey: VVSSEHJCOQHUOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7015047
• LogD (pH = 7.4): 4.2228713
• Log P: 4.2359314
• 摩尔折射率: 118.0232 cm^3
• 极化性: 46.656704 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.97
• LOG S: -2.95
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 9