N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide

• ChemBase编号: 764893
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: c1(c(onc1C)C)CNC(=O)Cc1ccc(n2nnnc2)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)n1cnnn1)NCc1c(C)noc1C
• InChI: InChI=1S/C15H16N6O2/c1-10-14(11(2)23-18-10)8-16-15(22)7-12-3-5-13(6-4-12)21-9-17-19-20-21/h3-6,9H,7-8H2,1-2H3,(H,16,22)
• InChIKey: FBVCINSLZUPVMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-2-[4-(1H-tetrazol-1-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.625009
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48505914
• LogD (pH = 7.4): 0.48510134
• Log P: 0.4851019
• 摩尔折射率: 86.8152 cm^3
• 极化性: 31.527624 Å^3
• 极化表面积: 98.73 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: 6
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.8
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 5