N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,1-benzoxazole-3-carboxamide

• ChemBase编号: 384061
• 分子式: C18H14N4O3
• 平均质量: 334.32876
• 单一同位素质量: 334.10659033
• SMILES: c1(c2c(no1)cccc2)C(=O)NCc1nc(no1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CNC(=O)c1onc2c1cccc2
• InChI: InChI=1S/C18H14N4O3/c1-11-5-4-6-12(9-11)17-20-15(24-22-17)10-19-18(23)16-13-7-2-3-8-14(13)21-25-16/h2-9H,10H2,1H3,(H,19,23)
• InChIKey: VTGPRHLPMYVSFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,1-benzoxazole-3-carboxamide
• IUPAC传统名: N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,1-benzoxazole-3-carboxamide
• 别名: N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,1-benzisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.924731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2810867
• LogD (pH = 7.4): 3.281075
• Log P: 3.281087
• 摩尔折射率: 102.4388 cm^3
• 极化性: 35.263508 Å^3
• 极化表面积: 94.05 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: 2.82
• LOG S: -4.05
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 4