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

• ChemBase编号: 731411
• 分子式: C22H37N3O3S
• 平均质量: 423.61248
• 单一同位素质量: 423.25556306
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CC1CCOCC1)C)CC1CCCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1)CC1CCOCC1
• InChI: InChI=1S/C22H37N3O3S/c1-24(14-19-9-11-28-12-10-19)16-21-13-23-22(29(26,27)17-20-7-8-20)25(21)15-18-5-3-2-4-6-18/h13,18-20H,2-12,14-17H2,1H3
• InChIKey: LTZJXBDOKBVRDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4807724
• LogD (pH = 7.4): 2.8038108
• Log P: 2.933245
• 摩尔折射率: 116.7041 cm^3
• 极化性: 46.244434 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 3.45
• LOG S: -1.82
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9