N-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 387891
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(N(Cc1nc(no1)C)CC)c1cc(C(=O)N2CCCC2)ccc1
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)C(=O)N1CCCC1)Cc1onc(n1)C
• InChI: InChI=1S/C17H22N4O4S/c1-3-21(12-16-18-13(2)19-25-16)26(23,24)15-8-6-7-14(11-15)17(22)20-9-4-5-10-20/h6-8,11H,3-5,9-10,12H2,1-2H3
• InChIKey: AQPCFRYARNRWDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
• 别名: N-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(pyrrolidin-1-ylcarbonyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3131189
• LogD (pH = 7.4): 1.313119
• Log P: 1.313119
• 摩尔折射率: 98.3508 cm^3
• 极化性: 37.16335 Å^3
• 极化表面积: 96.61 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: 0
• Log P: 0.96
• LOG S: -2.78
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 5