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

• ChemBase编号: 760068
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: c1(noc(c1)C(C)C)C(=O)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C14H19N3O2S/c1-5-10-13(20-9(4)16-10)7-15-14(18)11-6-12(8(2)3)19-17-11/h6,8H,5,7H2,1-4H3,(H,15,18)
• InChIKey: ZJCCLFMMWQFRNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.234243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3543243
• LogD (pH = 7.4): 2.3556676
• Log P: 2.3556905
• 摩尔折射率: 78.5126 cm^3
• 极化性: 29.237309 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.06
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5