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

• ChemBase编号: 834229
• 分子式: C17H14N6O2
• 平均质量: 334.33206
• 单一同位素质量: 334.11782372
• SMILES: n1c(noc1CN(C(=O)c1cc2nn[nH]c2cc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nn[nH]2)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H14N6O2/c1-23(17(24)12-7-8-13-14(9-12)20-22-19-13)10-15-18-16(21-25-15)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,19,20,22)
• InChIKey: OIBQHJNXRVOJFI-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]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.20502
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.575408
• LogD (pH = 7.4): 2.5149412
• Log P: 2.5762408
• 摩尔折射率: 102.8967 cm^3
• 极化性: 35.26762 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.52
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 4