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

• ChemBase编号: 502992
• 分子式: C18H15N5O2
• 平均质量: 333.344
• 单一同位素质量: 333.12257475
• SMILES: n1c(oc(n1)CNC(=O)c1cc2nc([nH]c2cc1)C)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C18H15N5O2/c1-11-20-14-8-7-13(9-15(14)21-11)17(24)19-10-16-22-23-18(25-16)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,24)(H,20,21)
• InChIKey: VGHBDWPFEIBVHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.207199
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9734393
• LogD (pH = 7.4): 1.2554443
• Log P: 1.2607347
• 摩尔折射率: 103.3511 cm^3
• 极化性: 36.06056 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.22
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 4