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

• ChemBase编号: 636201
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: O=C(c1nnc2n1CCCCC2)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C17H18N6O2/c24-16(15-21-19-13-9-5-2-6-10-23(13)15)18-11-14-20-22-17(25-14)12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,18,24)
• InChIKey: WFMQSZIKEBASSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• IUPAC传统名: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• 别名: N-[(5-phenyl-1,3,4-oxadiazol-2-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: 12.39907
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.61284477
• LogD (pH = 7.4): 0.6129113
• Log P: 0.612916
• 摩尔折射率: 104.0828 cm^3
• 极化性: 34.293503 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: 0.57
• LOG S: -2.15
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 4