4-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-1-phenyl-3-propyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 769266
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1(c(=O)n(nc1CCC)c1ccccc1)CC(=O)N1CCCOCC1
• Canonical SMILES: CCCc1nn(c(=O)n1CC(=O)N1CCOCCC1)c1ccccc1
• InChI: InChI=1S/C18H24N4O3/c1-2-7-16-19-22(15-8-4-3-5-9-15)18(24)21(16)14-17(23)20-10-6-12-25-13-11-20/h3-5,8-9H,2,6-7,10-14H2,1H3
• InChIKey: TYZBRCGMSBPSJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-1-phenyl-3-propyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-2-phenyl-5-propyl-1,2,4-triazol-3-one
• 别名: 4-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-2-phenyl-5-propyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 16.165188
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6504087
• LogD (pH = 7.4): 1.6504087
• Log P: 1.6504087
• 摩尔折射率: 93.6046 cm^3
• 极化性: 35.948223 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.75
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 5