N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 534720
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S(=O)(=O)(NCc1c(onc1C)C)c1cc(C(=O)N2CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1c(C)noc1C)N1CCCC1
• InChI: InChI=1S/C17H21N3O4S/c1-12-16(13(2)24-19-12)11-18-25(22,23)15-7-5-6-14(10-15)17(21)20-8-3-4-9-20/h5-7,10,18H,3-4,8-9,11H2,1-2H3
• InChIKey: SMYAPXADOOEFET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8666725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9266338
• LogD (pH = 7.4): 0.9253807
• Log P: 0.92669255
• 摩尔折射率: 95.3212 cm^3
• 极化性: 36.09017 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.35
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4