2-(5-methyl-1,2-oxazol-3-yl)-N-(1,2,3-thiadiazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 545352
• 分子式: C12H15N5O2S
• 平均质量: 293.3448
• 单一同位素质量: 293.09464575
• SMILES: C(=O)(N1C(c2noc(c2)C)CCCC1)Nc1snnc1
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)Nc1cnns1
• InChI: InChI=1S/C12H15N5O2S/c1-8-6-9(15-19-8)10-4-2-3-5-17(10)12(18)14-11-7-13-16-20-11/h6-7,10H,2-5H2,1H3,(H,14,18)
• InChIKey: ABNWNHRVAQEXQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1,2-oxazol-3-yl)-N-(1,2,3-thiadiazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 2-(5-methyl-1,2-oxazol-3-yl)-N-(1,2,3-thiadiazol-5-yl)piperidine-1-carboxamide
• 别名: 2-(5-methylisoxazol-3-yl)-N-1,2,3-thiadiazol-5-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.46205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5118237
• LogD (pH = 7.4): 1.5083095
• Log P: 1.5118705
• 摩尔折射率: 75.4184 cm^3
• 极化性: 27.418224 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.66
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 2