{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 479955
• 分子式: C21H32N4O3S
• 平均质量: 420.56878
• 单一同位素质量: 420.2195119
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN(Cc1cnccc1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN(Cc1cccnc1)C
• InChI: InChI=1S/C21H32N4O3S/c1-24(16-18-8-7-11-22-14-18)17-19-15-23-21(25(19)12-13-28-2)29(26,27)20-9-5-3-4-6-10-20/h7-8,11,14-15,20H,3-6,9-10,12-13,16-17H2,1-2H3
• InChIKey: AFHQOZNFZJUNGC-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)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {[2-(cycloheptanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• 别名: 1-[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.257994
• LogD (pH = 7.4): 2.4689758
• Log P: 2.4724512
• 摩尔折射率: 114.755 cm^3
• 极化性: 45.345757 Å^3
• 极化表面积: 77.32 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: 0
• Log P: 2.23
• LOG S: -0.73
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 8