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

• ChemBase编号: 345225
• 分子式: C22H34N4O3S
• 平均质量: 434.59536
• 单一同位素质量: 434.23516197
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN(Cc1ncccc1C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN(Cc1ncccc1C)C
• InChI: InChI=1S/C22H34N4O3S/c1-18-9-8-12-23-21(18)17-25(2)16-19-15-24-22(26(19)13-14-29-3)30(27,28)20-10-6-4-5-7-11-20/h8-9,12,15,20H,4-7,10-11,13-14,16-17H2,1-3H3
• InChIKey: ZNZNCZGWCAEKCI-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)[(3-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: {[2-(cycloheptanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[(3-methylpyridin-2-yl)methyl]amine
• 别名: 1-[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9649527
• LogD (pH = 7.4): 3.065886
• Log P: 3.0673444
• 摩尔折射率: 119.274 cm^3
• 极化性: 47.10984 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: 2.67
• LOG S: -1.66
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 8