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

• ChemBase编号: 456717
• 分子式: C14H20N4O3S
• 平均质量: 324.3986
• 单一同位素质量: 324.12561152
• SMILES: c1(c(c(on1)C)COC)C(=O)Nc1sc(nn1)C(CCC)C
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)c1noc(c1COC)C)C
• InChI: InChI=1S/C14H20N4O3S/c1-5-6-8(2)13-16-17-14(22-13)15-12(19)11-10(7-20-4)9(3)21-18-11/h8H,5-7H2,1-4H3,(H,15,17,19)
• InChIKey: ZQQGTFCCJKFWHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methoxymethyl)-5-methyl-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 4-(methoxymethyl)-5-methyl-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
• 别名: 4-(methoxymethyl)-5-methyl-N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.375741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6004283
• LogD (pH = 7.4): 2.314855
• Log P: 2.6058848
• 摩尔折射率: 87.0269 cm^3
• 极化性: 31.252699 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.94
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7