{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}(2-methoxyethyl)(propan-2-yl)amine

• ChemBase编号: 699734
• 分子式: C21H37N3O3S
• 平均质量: 411.60178
• 单一同位素质量: 411.25556306
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(C(C)C)CCOC)CC1CCCCC1
• Canonical SMILES: COCCN(C(C)C)Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C21H37N3O3S/c1-17(2)23(11-12-27-3)15-20-13-22-21(28(25,26)16-19-9-10-19)24(20)14-18-7-5-4-6-8-18/h13,17-19H,4-12,14-16H2,1-3H3
• InChIKey: OEACHMPJLHECCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3845866
• LogD (pH = 7.4): 3.2055051
• Log P: 3.2378654
• 摩尔折射率: 113.6215 cm^3
• 极化性: 45.129936 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.14
• LOG S: -1.82
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9