2-ethyl-N-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 486648
• 分子式: C14H19N3O3S
• 平均质量: 309.38396
• 单一同位素质量: 309.11471248
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCc1sc(nc1C)COC
• Canonical SMILES: COCc1nc(c(s1)CNC(=O)c1oc(nc1C)CC)C
• InChI: InChI=1S/C14H19N3O3S/c1-5-11-16-9(3)13(20-11)14(18)15-6-10-8(2)17-12(21-10)7-19-4/h5-7H2,1-4H3,(H,15,18)
• InChIKey: NDLMPXLTYDYGRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.740674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46040732
• LogD (pH = 7.4): 0.46044347
• Log P: 0.4604441
• 摩尔折射率: 79.3698 cm^3
• 极化性: 29.979069 Å^3
• 极化表面积: 77.25 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: 1.01
• LOG S: -2.32
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6