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

• ChemBase编号: 530375
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C16H17N3O3/c1-2-12-8-13(21-18-12)10-17-16(20)14-9-15(22-19-14)11-6-4-3-5-7-11/h3-7,9,13H,2,8,10H2,1H3,(H,17,20)
• InChIKey: JNTKWUJWQTVHSY-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]-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-5-phenylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.717287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3828094
• LogD (pH = 7.4): 2.385982
• Log P: 2.3860245
• 摩尔折射率: 81.084 cm^3
• 极化性: 31.851633 Å^3
• 极化表面积: 76.72 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: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.05
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5