4-{1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-imidazol-2-yl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 708427
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: n1(c(ncc1)c1ccc(S(=O)(=O)NC)cc1)C(c1nc(no1)CC)C
• Canonical SMILES: CCc1noc(n1)C(n1ccnc1c1ccc(cc1)S(=O)(=O)NC)C
• InChI: InChI=1S/C16H19N5O3S/c1-4-14-19-16(24-20-14)11(2)21-10-9-18-15(21)12-5-7-13(8-6-12)25(22,23)17-3/h5-11,17H,4H2,1-3H3
• InChIKey: GXRQJIZCPYXETR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-imidazol-2-yl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]imidazol-2-yl}-N-methylbenzenesulfonamide
• 别名: 4-{1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-imidazol-2-yl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.049061
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8915561
• LogD (pH = 7.4): 2.392762
• Log P: 2.4082973
• 摩尔折射率: 104.3666 cm^3
• 极化性: 36.477993 Å^3
• 极化表面积: 102.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.93
• 极化表面积: 102.91 Å^2
• 可自由旋转的化学键: 5