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

• ChemBase编号: 538553
• 分子式: C18H15N5O2
• 平均质量: 333.344
• 单一同位素质量: 333.12257475
• SMILES: n1(nc2c(c1)cccc2)CC(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: O=C(Cn1cc2c(n1)cccc2)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C18H15N5O2/c24-16(12-23-11-14-8-4-5-9-15(14)22-23)19-10-17-20-21-18(25-17)13-6-2-1-3-7-13/h1-9,11H,10,12H2,(H,19,24)
• InChIKey: XXWQBLXFKCQDMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.487351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.474984
• LogD (pH = 7.4): 1.474996
• Log P: 1.4749993
• 摩尔折射率: 113.8099 cm^3
• 极化性: 36.35803 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.89
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5