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

• ChemBase编号: 734569
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCC1ON=C(C1)CC)Cc1ccccc1
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)Cn1nc(n(c1=O)Cc1ccccc1)C
• InChI: InChI=1S/C18H23N5O3/c1-3-15-9-16(26-21-15)10-19-17(24)12-23-18(25)22(13(2)20-23)11-14-7-5-4-6-8-14/h4-8,16H,3,9-12H2,1-2H3,(H,19,24)
• InChIKey: DQTDINFZDYEEGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.072958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.522625
• LogD (pH = 7.4): 1.5274616
• Log P: 1.5275236
• 摩尔折射率: 95.3423 cm^3
• 极化性: 36.708733 Å^3
• 极化表面积: 86.6 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: 5
• 质子供体: 1
• Log P: -0.05
• LOG S: -3.07
• 极化表面积: 90.51 Å^2
• 可自由旋转的化学键: 7