2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 656325
• 分子式: C12H18N4O2S2
• 平均质量: 314.42692
• 单一同位素质量: 314.08711784
• SMILES: s1c(nnc1C)SCC(=O)NCC1ON=C(C1)C(C)C
• Canonical SMILES: O=C(CSc1nnc(s1)C)NCC1ON=C(C1)C(C)C
• InChI: InChI=1S/C12H18N4O2S2/c1-7(2)10-4-9(18-16-10)5-13-11(17)6-19-12-15-14-8(3)20-12/h7,9H,4-6H2,1-3H3,(H,13,17)
• InChIKey: YQKRSPZWQSIIFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: N-[(3-isopropyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• 别名: N-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.573354
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3297118
• LogD (pH = 7.4): 1.3310163
• Log P: 1.331033
• 摩尔折射率: 80.5549 cm^3
• 极化性: 30.655684 Å^3
• 极化表面积: 76.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.88
• 极化表面积: 76.47 Å^2
• 可自由旋转的化学键: 6