2-butyl-4-methyl-3-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide

• ChemBase编号: 331101
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: n1c(NC(=O)N2C(C(=O)N(CC2)C)CCCC)snc1c1ccccc1
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C18H23N5O2S/c1-3-4-10-14-16(24)22(2)11-12-23(14)18(25)20-17-19-15(21-26-17)13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3,(H,19,20,21,25)
• InChIKey: QWSAVQUBWLDYTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-4-methyl-3-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 2-butyl-4-methyl-3-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
• 别名: 2-butyl-4-methyl-3-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.194314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6425476
• LogD (pH = 7.4): 3.6418846
• Log P: 3.6425571
• 摩尔折射率: 113.2483 cm^3
• 极化性: 38.785805 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: 4.07
• LOG S: -5.39
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5