methyl 2-{2-oxo-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]piperazin-1-yl}acetate

• ChemBase编号: 578901
• 分子式: C16H17N5O4S
• 平均质量: 375.40228
• 单一同位素质量: 375.10012505
• SMILES: n1c(NC(=O)N2CC(=O)N(CC(=O)OC)CC2)snc1c1ccccc1
• Canonical SMILES: COC(=O)CN1CCN(CC1=O)C(=O)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C16H17N5O4S/c1-25-13(23)10-20-7-8-21(9-12(20)22)16(24)18-15-17-14(19-26-15)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,17,18,19,24)
• InChIKey: SGUDGPRTYNVIHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-oxo-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]piperazin-1-yl}acetate
• IUPAC传统名: methyl 2-{2-oxo-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]piperazin-1-yl}acetate
• 别名: methyl (2-oxo-4-{[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]carbonyl}piperazin-1-yl)acetate

理论计算性质

JChem

• Acid pKa: 10.201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3944279
• LogD (pH = 7.4): 1.3937749
• Log P: 1.3944373
• 摩尔折射率: 105.8821 cm^3
• 极化性: 35.97366 Å^3
• 极化表面积: 104.73 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: 6
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.05
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 5