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

• ChemBase编号: 440587
• 分子式: C20H31N3O3S2
• 平均质量: 425.60844
• 单一同位素质量: 425.18068387
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN(Cc1sccc1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN(Cc1cccs1)C
• InChI: InChI=1S/C20H31N3O3S2/c1-22(16-18-8-7-13-27-18)15-17-14-21-20(23(17)11-12-26-2)28(24,25)19-9-5-3-4-6-10-19/h7-8,13-14,19H,3-6,9-12,15-16H2,1-2H3
• InChIKey: YFEUJXKRJNMTSQ-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)(thiophen-2-ylmethyl)amine
• IUPAC传统名: {[2-(cycloheptanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)(thiophen-2-ylmethyl)amine
• 别名: 1-[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.13775
• LogD (pH = 7.4): 3.5926309
• Log P: 3.603005
• 摩尔折射率: 113.8018 cm^3
• 极化性: 44.91275 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 3.37
• LOG S: -1.71
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8