{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 460943
• 分子式: C20H33N5O3S
• 平均质量: 423.57272
• 单一同位素质量: 423.23041094
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN(Cc1nc(c[nH]1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C20H33N5O3S/c1-16-12-21-19(23-16)15-24(2)14-17-13-22-20(25(17)10-11-28-3)29(26,27)18-8-6-4-5-7-9-18/h12-13,18H,4-11,14-15H2,1-3H3,(H,21,23)
• InChIKey: NTVJNXKJSQVCHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: {[2-(cycloheptanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• 别名: 1-[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.010567
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1363866
• LogD (pH = 7.4): 1.7563423
• Log P: 1.7761902
• 摩尔折射率: 113.7852 cm^3
• 极化性: 44.84413 Å^3
• 极化表面积: 93.11 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: 7
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.31
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 8