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

• ChemBase编号: 648833
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C14H19N3O2S/c1-4-10-8-20-13(16-10)7-15-14(18)12-6-11(17-19-12)5-9(2)3/h6,8-9H,4-5,7H2,1-3H3,(H,15,18)
• InChIKey: XRBWOEPSCGAQDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.2160425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1838143
• LogD (pH = 7.4): 2.1838806
• Log P: 2.183941
• 摩尔折射率: 78.087 cm^3
• 极化性: 29.314056 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.4
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6