2,3-dimethyl-5-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 692585
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C(c3onc(c3)C)CCC2)cc(c1C)C)N
• Canonical SMILES: Cc1noc(c1)C1CCCN1C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C17H21N3O4S/c1-10-7-13(9-16(12(10)3)25(18,22)23)17(21)20-6-4-5-14(20)15-8-11(2)19-24-15/h7-9,14H,4-6H2,1-3H3,(H2,18,22,23)
• InChIKey: HGROIBLXPWZUIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.175405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5100538
• LogD (pH = 7.4): 1.5094213
• Log P: 1.5100662
• 摩尔折射率: 94.9049 cm^3
• 极化性: 36.019203 Å^3
• 极化表面积: 106.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.98
• 极化表面积: 106.5 Å^2
• 可自由旋转的化学键: 3