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

• ChemBase编号: 357812
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S(=O)(=O)(NCc1nc(on1)C)c1cc(C(=O)N2CCN(CC2)C)ccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)NCc1noc(n1)C
• InChI: InChI=1S/C16H21N5O4S/c1-12-18-15(19-25-12)11-17-26(23,24)14-5-3-4-13(10-14)16(22)21-8-6-20(2)7-9-21/h3-5,10,17H,6-9,11H2,1-2H3
• InChIKey: ISJYDHKVCINSGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.856894
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0701808
• LogD (pH = 7.4): 0.095071346
• Log P: 0.18001641
• 摩尔折射率: 97.2146 cm^3
• 极化性: 36.866215 Å^3
• 极化表面积: 108.64 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: 7
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.59
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 4