N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 557875
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: c1(nnn[nH]1)c1c(C(=O)N(Cc2cc(no2)c2ccccc2)C)cccc1
• Canonical SMILES: CN(C(=O)c1ccccc1c1[nH]nnn1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C19H16N6O2/c1-25(12-14-11-17(22-27-14)13-7-3-2-4-8-13)19(26)16-10-6-5-9-15(16)18-20-23-24-21-18/h2-11H,12H2,1H3,(H,20,21,23,24)
• InChIKey: DLNBUHWFJZRWBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1332264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4044374
• LogD (pH = 7.4): 0.9914209
• Log P: 2.5938935
• 摩尔折射率: 112.9883 cm^3
• 极化性: 38.707466 Å^3
• 极化表面积: 100.8 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: 0.55
• LOG S: -2.29
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5