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

• ChemBase编号: 472728
• 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)c1ccc(Cn2nnnc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)NCc1c(C)noc1C
• InChI: InChI=1S/C15H16N6O2/c1-10-14(11(2)23-18-10)7-16-15(22)13-5-3-12(4-6-13)8-21-9-17-19-20-21/h3-6,9H,7-8H2,1-2H3,(H,16,22)
• InChIKey: TZJWNJXBTHPIBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.798443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5714083
• LogD (pH = 7.4): 0.57145065
• Log P: 0.5714512
• 摩尔折射率: 97.9181 cm^3
• 极化性: 30.598671 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: 0.87
• LOG S: -2.22
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 5