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

• ChemBase编号: 315102
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S(=O)(=O)(NCc1nc(no1)CC)c1cc(C(=O)N2CCNCC2)ccc1
• Canonical SMILES: CCc1noc(n1)CNS(=O)(=O)c1cccc(c1)C(=O)N1CCNCC1
• InChI: InChI=1S/C16H21N5O4S/c1-2-14-19-15(25-20-14)11-18-26(23,24)13-5-3-4-12(10-13)16(22)21-8-6-17-7-9-21/h3-5,10,17-18H,2,6-9,11H2,1H3
• InChIKey: OIRZGVUDBDKGBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.85899
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8647939
• LogD (pH = 7.4): -0.14046203
• Log P: 0.42103055
• 摩尔折射率: 96.5468 cm^3
• 极化性: 36.8656 Å^3
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.76
• LOG S: -2.63
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 5