N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 521012
• 分子式: C12H17N3O2S
• 平均质量: 267.34728
• 单一同位素质量: 267.1041478
• SMILES: c1(nc(sc1C)C)C(=O)NCC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1nc(sc1C)C
• InChI: InChI=1S/C12H17N3O2S/c1-4-9-5-10(17-15-9)6-13-12(16)11-7(2)18-8(3)14-11/h10H,4-6H2,1-3H3,(H,13,16)
• InChIKey: DYROPSYURRGHHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.129023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8774668
• LogD (pH = 7.4): 1.8819139
• Log P: 1.8819709
• 摩尔折射率: 69.3337 cm^3
• 极化性: 26.291204 Å^3
• 极化表面积: 63.58 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: 1
• Log P: 1.52
• LOG S: -2.45
• 极化表面积: 63.58 Å^2
• 可自由旋转的化学键: 4