{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine

• ChemBase编号: 637212
• 分子式: C20H35N3O5S
• 平均质量: 429.574
• 单一同位素质量: 429.22974224
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN(CC1OCCOC1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN(CC1COCCO1)C
• InChI: InChI=1S/C20H35N3O5S/c1-22(15-18-16-27-11-12-28-18)14-17-13-21-20(23(17)9-10-26-2)29(24,25)19-7-5-3-4-6-8-19/h13,18-19H,3-12,14-16H2,1-2H3
• InChIKey: MAVIKPYXLFUPEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.421708
• LogD (pH = 7.4): 1.7535411
• Log P: 1.7599416
• 摩尔折射率: 112.0875 cm^3
• 极化性: 44.721653 Å^3
• 极化表面积: 82.89 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: 8
• 质子供体: 0
• Log P: 1.71
• LOG S: 0.89
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 8