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

• ChemBase编号: 507986
• 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(C(c1ncccc1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN(C(c1ccccn1)C)C
• InChI: InChI=1S/C22H34N4O3S/c1-18(21-12-8-9-13-23-21)25(2)17-19-16-24-22(26(19)14-15-29-3)30(27,28)20-10-6-4-5-7-11-20/h8-9,12-13,16,18,20H,4-7,10-11,14-15,17H2,1-3H3
• InChIKey: KHBCHMLHYGUWJA-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)[1-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: {[2-(cycloheptanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[1-(pyridin-2-yl)ethyl]amine
• 别名: N-{[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methyl-1-(2-pyridinyl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0412729
• LogD (pH = 7.4): 3.12156
• Log P: 3.1226873
• 摩尔折射率: 118.7267 cm^3
• 极化性: 47.185097 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: 2.53
• LOG S: -1.48
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 8