N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 840112
• 分子式: C12H17N3O2S
• 平均质量: 267.34728
• 单一同位素质量: 267.1041478
• SMILES: n1c(CC(=O)NCC2ON=C(C2)CC)csc1C
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C12H17N3O2S/c1-3-9-4-11(17-15-9)6-13-12(16)5-10-7-18-8(2)14-10/h7,11H,3-6H2,1-2H3,(H,13,16)
• InChIKey: OCWRZZWPIUPVPA-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-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.031874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2113633
• LogD (pH = 7.4): 1.2162132
• Log P: 1.2162755
• 摩尔折射率: 68.3288 cm^3
• 极化性: 26.558174 Å^3
• 极化表面积: 63.58 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: 0.49
• LOG S: -1.57
• 极化表面积: 63.58 Å^2
• 可自由旋转的化学键: 5