3-(3-hydroxy-1,2-oxazol-5-yl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase编号: 656812
• 分子式: C14H19N3O3S
• 平均质量: 309.38396
• 单一同位素质量: 309.11471248
• SMILES: n1c(scc1CN(C(=O)CCc1cc(no1)O)C)C(C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)CCc1onc(c1)O
• InChI: InChI=1S/C14H19N3O3S/c1-9(2)14-15-10(8-21-14)7-17(3)13(19)5-4-11-6-12(18)16-20-11/h6,8-9H,4-5,7H2,1-3H3,(H,16,18)
• InChIKey: UBSFJXZABLSLRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylpropanamide
• 别名: 3-(3-hydroxy-5-isoxazolyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 5.9699216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8208063
• LogD (pH = 7.4): 0.6110181
• Log P: 1.9468282
• 摩尔折射率: 80.291 cm^3
• 极化性: 30.239597 Å^3
• 极化表面积: 79.46 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: 1.0
• LOG S: -2.31
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6