N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 714668
• 分子式: C10H13N5O2S
• 平均质量: 267.30752
• 单一同位素质量: 267.07899568
• SMILES: c1(sc(nn1)N)C(NC(=O)c1ncoc1C)(C)C
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1ncoc1C)(C)C
• InChI: InChI=1S/C10H13N5O2S/c1-5-6(12-4-17-5)7(16)13-10(2,3)8-14-15-9(11)18-8/h4H,1-3H3,(H2,11,15)(H,13,16)
• InChIKey: CVCMVIQPBNXAPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-5-methyl-1,3-oxazole-4-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-5-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.763512
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.00440292
• LogD (pH = 7.4): 0.004403344
• Log P: 0.004405041
• 摩尔折射率: 68.1719 cm^3
• 极化性: 24.278875 Å^3
• 极化表面积: 106.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.32
• LOG S: -2.19
• 极化表面积: 106.93 Å^2
• 可自由旋转的化学键: 3