2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(oxan-4-yl)acetamide

• ChemBase编号: 610051
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1(c(=O)n(nc1C)CC(=O)NC1CCOCC1)CCc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)CCc1ccccc1)C)NC1CCOCC1
• InChI: InChI=1S/C18H24N4O3/c1-14-20-22(13-17(23)19-16-8-11-25-12-9-16)18(24)21(14)10-7-15-5-3-2-4-6-15/h2-6,16H,7-13H2,1H3,(H,19,23)
• InChIKey: WAJNTSUGKLXNIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(oxan-4-yl)acetamide
• IUPAC传统名: 2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-(oxan-4-yl)acetamide
• 别名: 2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.073357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7565309
• LogD (pH = 7.4): 0.7565309
• Log P: 0.7565309
• 摩尔折射率: 93.6056 cm^3
• 极化性: 35.96888 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: -0.79
• LOG S: -2.35
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 6