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

• ChemBase编号: 545527
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccc1)C)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C18H16N6O2/c1-23(11-16-19-18(22-26-16)13-7-3-2-4-8-13)17(25)12-24-20-14-9-5-6-10-15(14)21-24/h2-10H,11-12H2,1H3
• InChIKey: KMCYZKJUTVGSRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8457046
• LogD (pH = 7.4): 2.8457048
• Log P: 2.8457048
• 摩尔折射率: 117.2632 cm^3
• 极化性: 37.31762 Å^3
• 极化表面积: 89.94 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: 0
• Log P: 3.59
• LOG S: -4.81
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5