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

• ChemBase编号: 763903
• 分子式: C18H15N7O2
• 平均质量: 361.3574
• 单一同位素质量: 361.12872276
• SMILES: n1c(noc1CN(C(=O)c1c(c2nnn[nH]2)cccc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccccc1c1[nH]nnn1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H15N7O2/c1-25(11-15-19-16(22-27-15)12-7-3-2-4-8-12)18(26)14-10-6-5-9-13(14)17-20-23-24-21-17/h2-10H,11H2,1H3,(H,20,21,23,24)
• InChIKey: GETRFEWQBLWHMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.13319
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4829096
• LogD (pH = 7.4): 1.1064153
• Log P: 2.6493595
• 摩尔折射率: 122.2588 cm^3
• 极化性: 37.180202 Å^3
• 极化表面积: 113.69 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: 1
• Log P: 1.51
• LOG S: -3.12
• 极化表面积: 113.69 Å^2
• 可自由旋转的化学键: 5