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

• ChemBase编号: 504008
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: n1c(noc1CN(C(=O)CCn1ncnc1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccc1)C)CCn1cncn1
• InChI: InChI=1S/C15H16N6O2/c1-20(14(22)7-8-21-11-16-10-17-21)9-13-18-15(19-23-13)12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3
• InChIKey: ONHOCKKBUBMAIA-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]-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0220199
• LogD (pH = 7.4): 1.0222635
• Log P: 1.0222666
• 摩尔折射率: 106.5019 cm^3
• 极化性: 31.684734 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.07
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6