(cyclobutylmethyl)({[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 510303
• 分子式: C22H37N3O3S
• 平均质量: 423.61248
• 单一同位素质量: 423.25556306
• SMILES: c1(n(c(cn1)CN(CC1OCCC1)CC1CCC1)CC1CCCCC1)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)c1ncc(n1CC1CCCCC1)CN(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C22H37N3O3S/c1-29(26,27)22-23-13-20(25(22)15-19-7-3-2-4-8-19)16-24(14-18-9-5-10-18)17-21-11-6-12-28-21/h13,18-19,21H,2-12,14-17H2,1H3
• InChIKey: ISXJXBPJIQJYOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclobutylmethyl)({[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: (cyclobutylmethyl)({[3-(cyclohexylmethyl)-2-methanesulfonylimidazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: (cyclobutylmethyl){[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}(tetrahydro-2-furanylmethyl)amine

理论计算性质

JChem

• Acid pKa: 19.311178
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0147758
• LogD (pH = 7.4): 3.1463745
• Log P: 3.2224264
• 摩尔折射率: 116.3493 cm^3
• 极化性: 46.24451 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: 4.44
• LOG S: -2.34
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8