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

• ChemBase编号: 555779
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: S(=O)(=O)(NCc1noc(c1)C)c1cc(C(=O)N2CCCC2)ccc1
• Canonical SMILES: Cc1onc(c1)CNS(=O)(=O)c1cccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C16H19N3O4S/c1-12-9-14(18-23-12)11-17-24(21,22)15-6-4-5-13(10-15)16(20)19-7-2-3-8-19/h4-6,9-10,17H,2-3,7-8,11H2,1H3
• InChIKey: AQGHEQXKHGPUMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.861912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8767762
• LogD (pH = 7.4): 0.87546855
• Log P: 0.8767943
• 摩尔折射率: 90.2075 cm^3
• 极化性: 34.338078 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: 0.13
• LOG S: -3.17
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4