N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

• ChemBase编号: 545956
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: C(=O)(c1n(ccc1)C)C(=O)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)C(=O)c1cccn1C)C
• InChI: InChI=1S/C14H17N3O3/c1-4-10-8-11(20-15-10)9-17(3)14(19)13(18)12-6-5-7-16(12)2/h5-8H,4,9H2,1-3H3
• InChIKey: CECKPSHENLECRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
• 别名: N-[(3-ethylisoxazol-5-yl)methyl]-N-methyl-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1953807
• LogD (pH = 7.4): 1.1953839
• Log P: 1.1953839
• 摩尔折射率: 74.5548 cm^3
• 极化性: 27.654043 Å^3
• 极化表面积: 68.34 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: 0
• Log P: -0.15
• LOG S: -2.39
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 5