3-methyl-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 524459
• 分子式: C10H15N5O2S
• 平均质量: 269.3234
• 单一同位素质量: 269.09464575
• SMILES: n1c([nH]nc1C)SCCNC(=O)C1ON=C(C1)C
• Canonical SMILES: O=C(C1ON=C(C1)C)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C10H15N5O2S/c1-6-5-8(17-15-6)9(16)11-3-4-18-10-12-7(2)13-14-10/h8H,3-5H2,1-2H3,(H,11,16)(H,12,13,14)
• InChIKey: NXVSEGDEKJGWHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-methyl-N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-methyl-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.357577
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8782486
• LogD (pH = 7.4): 0.83699876
• Log P: 0.88110846
• 摩尔折射率: 69.1982 cm^3
• 极化性: 25.976929 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 2
• Log P: 0.23
• LOG S: -2.67
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5