2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)-N-[2-(morpholin-4-yl)ethyl]acetamide

• ChemBase编号: 671712
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1(c(=O)n(nc1C)c1ccccc1)CC(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(Cn1c(C)nn(c1=O)c1ccccc1)NCCN1CCOCC1
• InChI: InChI=1S/C17H23N5O3/c1-14-19-22(15-5-3-2-4-6-15)17(24)21(14)13-16(23)18-7-8-20-9-11-25-12-10-20/h2-6H,7-13H2,1H3,(H,18,23)
• InChIKey: LUUSCBQVVFTPCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)-N-[2-(morpholin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-methyl-5-oxo-1-phenyl-1,2,4-triazol-4-yl)-N-[2-(morpholin-4-yl)ethyl]acetamide
• 别名: 2-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl)-N-[2-(4-morpholinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.185627
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5231331
• LogD (pH = 7.4): 0.2147933
• Log P: 0.240313
• 摩尔折射率: 92.6337 cm^3
• 极化性: 35.64301 Å^3
• 极化表面积: 77.48 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: 5
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.01
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 6