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

• ChemBase编号: 464025
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(NCc1nnc(o1)C)c1ccc(C(=O)N2C(CCC2)C)cc1
• Canonical SMILES: CC1CCCN1C(=O)c1ccc(cc1)S(=O)(=O)NCc1nnc(o1)C
• InChI: InChI=1S/C16H20N4O4S/c1-11-4-3-9-20(11)16(21)13-5-7-14(8-6-13)25(22,23)17-10-15-19-18-12(2)24-15/h5-8,11,17H,3-4,9-10H2,1-2H3
• InChIKey: UTJDAEIESMNNID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.864721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17455514
• LogD (pH = 7.4): -0.17585559
• Log P: -0.1745384
• 摩尔折射率: 93.2501 cm^3
• 极化性: 35.33772 Å^3
• 极化表面积: 105.4 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: 6
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.4
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 4