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

• ChemBase编号: 438157
• 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(Cc1cscc1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN(Cc1cscc1)C
• InChI: InChI=1S/C20H31N3O3S2/c1-22(14-17-9-12-27-16-17)15-18-13-21-20(23(18)10-11-26-2)28(24,25)19-7-5-3-4-6-8-19/h9,12-13,16,19H,3-8,10-11,14-15H2,1-2H3
• InChIKey: DMKXFLZKMIAUII-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-3-ylmethyl)amine
• IUPAC传统名: {[2-(cycloheptanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)(thiophen-3-ylmethyl)amine
• 别名: 1-[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1316051
• LogD (pH = 7.4): 3.4641454
• Log P: 3.4705656
• 摩尔折射率: 114.0177 cm^3
• 极化性: 44.91016 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: -1.59
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8