(2,1,3-benzoxadiazol-5-ylmethyl)({[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 590208
• 分子式: C20H27N5O3S
• 平均质量: 417.52508
• 单一同位素质量: 417.18346075
• SMILES: c1(n(c(cn1)CN(Cc1cc2c(non2)cc1)C)CC1CCCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCCC1)S(=O)(=O)C)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C20H27N5O3S/c1-24(12-16-8-9-18-19(10-16)23-28-22-18)14-17-11-21-20(29(2,26)27)25(17)13-15-6-4-3-5-7-15/h8-11,15H,3-7,12-14H2,1-2H3
• InChIKey: WENHYTCIPKKPAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-5-ylmethyl)({[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: (2,1,3-benzoxadiazol-5-ylmethyl)({[3-(cyclohexylmethyl)-2-methanesulfonylimidazol-4-yl]methyl})methylamine
• 别名: (2,1,3-benzoxadiazol-5-ylmethyl){[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}methylamine

理论计算性质

JChem

• Acid pKa: 19.311178
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3024123
• LogD (pH = 7.4): 2.646443
• Log P: 2.6531873
• 摩尔折射率: 112.241 cm^3
• 极化性: 44.511513 Å^3
• 极化表面积: 94.12 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: 8
• 质子供体: 0
• Log P: 3.61
• LOG S: -0.88
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 6