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

• ChemBase编号: 526006
• 分子式: C13H17N3O2S
• 平均质量: 279.35798
• 单一同位素质量: 279.1041478
• SMILES: c1(C(=O)N(C(c2nccs2)C)C)noc(c1)C(C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)C(C)C)C(c1nccs1)C
• InChI: InChI=1S/C13H17N3O2S/c1-8(2)11-7-10(15-18-11)13(17)16(4)9(3)12-14-5-6-19-12/h5-9H,1-4H3
• InChIKey: PZLYSLYUSYNEOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.13372
• LogD (pH = 7.4): 2.133885
• Log P: 2.133887
• 摩尔折射率: 73.787 cm^3
• 极化性: 27.567625 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.41
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4