4-chloro-N-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]ethyl}benzene-1-sulfonamide

• ChemBase编号: 784425
• 分子式: C11H13ClN4O3S
• 平均质量: 316.76392
• 单一同位素质量: 316.03968898
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)NCCNc1oc(nn1)C
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)NCCNc1nnc(o1)C
• InChI: InChI=1S/C11H13ClN4O3S/c1-8-15-16-11(19-8)13-6-7-14-20(17,18)10-4-2-9(12)3-5-10/h2-5,14H,6-7H2,1H3,(H,13,16)
• InChIKey: LIOAXRJTZHELRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]ethyl}benzene-1-sulfonamide
• IUPAC传统名: 4-chloro-N-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]ethyl}benzenesulfonamide
• 别名: 4-chloro-N-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]ethyl}benzenesulfonamide

理论计算性质

Provided by Chembridge

• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.25

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.623116
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.47021982
• LogD (pH = 7.4): 0.46795437
• Log P: 0.4702508
• 摩尔折射率: 77.0398 cm^3
• 极化性: 28.948019 Å^3
• 极化表面积: 97.12 Å^2