N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

• ChemBase编号: 664719
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)NCc1nc(no1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CNC(=O)c1nnc2n1CCCCC2
• InChI: InChI=1S/C18H20N6O2/c1-12-6-5-7-13(10-12)16-20-15(26-23-16)11-19-18(25)17-22-21-14-8-3-2-4-9-24(14)17/h5-7,10H,2-4,8-9,11H2,1H3,(H,19,25)
• InChIKey: RAQBYIRIWJDWMR-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}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• IUPAC传统名: N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• 别名: N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.352672
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1760988
• LogD (pH = 7.4): 2.1761646
• Log P: 2.1761699
• 摩尔折射率: 109.124 cm^3
• 极化性: 36.05051 Å^3
• 极化表面积: 98.73 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: 2.75
• LOG S: -4.12
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 4