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

• ChemBase编号: 675195
• 分子式: C18H15N7O3
• 平均质量: 377.3568
• 单一同位素质量: 377.12363738
• SMILES: n1c(noc1CN(C(=O)c1cc(n2nnnc2)ccc1O)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1cc(ccc1O)n1cnnn1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H15N7O3/c1-24(10-16-20-17(21-28-16)12-5-3-2-4-6-12)18(27)14-9-13(7-8-15(14)26)25-11-19-22-23-25/h2-9,11,26H,10H2,1H3
• InChIKey: XBJXBGSTRNCOMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.626079
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6255424
• LogD (pH = 7.4): 2.6009097
• Log P: 2.6258657
• 摩尔折射率: 113.8124 cm^3
• 极化性: 37.801723 Å^3
• 极化表面积: 123.06 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: 8
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.66
• 极化表面积: 123.06 Å^2
• 可自由旋转的化学键: 5