2-{2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1H-imidazol-1-yl}-N,N-dimethylethane-1-sulfonamide

• ChemBase编号: 451320
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S(=O)(=O)(CCn1c(ncc1)C(Cc1cc2c(OCO2)cc1)C)N(C)C
• Canonical SMILES: CC(c1nccn1CCS(=O)(=O)N(C)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H23N3O4S/c1-13(10-14-4-5-15-16(11-14)24-12-23-15)17-18-6-7-20(17)8-9-25(21,22)19(2)3/h4-7,11,13H,8-10,12H2,1-3H3
• InChIKey: ATWZARMOQHJIRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1H-imidazol-1-yl}-N,N-dimethylethane-1-sulfonamide
• IUPAC传统名: 2-{2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]imidazol-1-yl}-N,N-dimethylethanesulfonamide
• 别名: 2-{2-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-1H-imidazol-1-yl}-N,N-dimethylethanesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5724573
• LogD (pH = 7.4): 1.3874693
• Log P: 1.5394117
• 摩尔折射率: 94.0296 cm^3
• 极化性: 37.291935 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.73
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6