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

• ChemBase编号: 418996
• 分子式: C14H15N7O2
• 平均质量: 313.3146
• 单一同位素质量: 313.12872276
• SMILES: n1c(noc1C)CN(C(=O)c1ccc(Cn2nnnc2)cc1)C
• Canonical SMILES: Cc1onc(n1)CN(C(=O)c1ccc(cc1)Cn1cnnn1)C
• InChI: InChI=1S/C14H15N7O2/c1-10-16-13(17-23-10)8-20(2)14(22)12-5-3-11(4-6-12)7-21-9-15-18-19-21/h3-6,9H,7-8H2,1-2H3
• InChIKey: YMNPCQSIXZCUCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4862416
• LogD (pH = 7.4): 0.4862418
• Log P: 0.4862418
• 摩尔折射率: 96.1991 cm^3
• 极化性: 29.84899 Å^3
• 极化表面积: 102.83 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: 7
• 质子供体: 0
• Log P: -0.73
• LOG S: -2.17
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 5