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

• ChemBase编号: 313586
• 分子式: C20H31N3O4S
• 平均质量: 409.54284
• 单一同位素质量: 409.20352749
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN(Cc1occc1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN(Cc1ccco1)C
• InChI: InChI=1S/C20H31N3O4S/c1-22(16-18-8-7-12-27-18)15-17-14-21-20(23(17)11-13-26-2)28(24,25)19-9-5-3-4-6-10-19/h7-8,12,14,19H,3-6,9-11,13,15-16H2,1-2H3
• InChIKey: PKLWFCZIORHJTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(furan-2-ylmethyl)methylamine
• IUPAC传统名: {[2-(cycloheptanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(furan-2-ylmethyl)methylamine
• 别名: 1-[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-(2-furylmethyl)-N-methylmethanamine

理论计算性质

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.9
• LOG S: -0.96
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 8

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.5519774
• LogD (pH = 7.4): 2.7472153
• Log P: 2.7503703
• 摩尔折射率: 109.3028 cm^3
• 极化性: 43.12964 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5