2-(furan-2-yl)-N-(2-methyl-5-sulfamoylphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 705807
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2C(c3occc3)CCC2)c(cc1)C)N
• Canonical SMILES: O=C(N1CCCC1c1ccco1)Nc1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C16H19N3O4S/c1-11-6-7-12(24(17,21)22)10-13(11)18-16(20)19-8-2-4-14(19)15-5-3-9-23-15/h3,5-7,9-10,14H,2,4,8H2,1H3,(H,18,20)(H2,17,21,22)
• InChIKey: JVSPUHOIFZZSTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-(2-methyl-5-sulfamoylphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(furan-2-yl)-N-(2-methyl-5-sulfamoylphenyl)pyrrolidine-1-carboxamide
• 别名: N-[5-(aminosulfonyl)-2-methylphenyl]-2-(2-furyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.315134
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6944933
• LogD (pH = 7.4): 1.6940317
• Log P: 1.6944993
• 摩尔折射率: 90.8049 cm^3
• 极化性: 34.70348 Å^3
• 极化表面积: 105.64 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: 4
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.09
• 极化表面积: 105.64 Å^2
• 可自由旋转的化学键: 3