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

• ChemBase编号: 789109
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: n1(c(=O)n(nc1COC)CC(=O)N(C(c1nocc1)C)C)c1ccccc1
• Canonical SMILES: COCc1nn(c(=O)n1c1ccccc1)CC(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C18H21N5O4/c1-13(15-9-10-27-20-15)21(2)17(24)11-22-18(25)23(16(19-22)12-26-3)14-7-5-4-6-8-14/h4-10,13H,11-12H2,1-3H3
• InChIKey: HGVGJRRCEKJEPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.5174675
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.228978
• LogD (pH = 7.4): 1.228978
• Log P: 1.228978
• 摩尔折射率: 96.9165 cm^3
• 极化性: 36.790398 Å^3
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.16
• LOG S: -2.23
• 极化表面积: 95.39 Å^2
• 可自由旋转的化学键: 7