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

• ChemBase编号: 611547
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1(c(=O)n(nc1C)c1ccccc1)CC(=O)NCc1onc(c1)CCC
• Canonical SMILES: CCCc1noc(c1)CNC(=O)Cn1c(C)nn(c1=O)c1ccccc1
• InChI: InChI=1S/C18H21N5O3/c1-3-7-14-10-16(26-21-14)11-19-17(24)12-22-13(2)20-23(18(22)25)15-8-5-4-6-9-15/h4-6,8-10H,3,7,11-12H2,1-2H3,(H,19,24)
• InChIKey: OVYKFDWNIQGOAZ-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-[(3-propyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(3-methyl-5-oxo-1-phenyl-1,2,4-triazol-4-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl)-N-[(3-propyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.85377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7256602
• LogD (pH = 7.4): 1.7256619
• Log P: 1.7256633
• 摩尔折射率: 95.2916 cm^3
• 极化性: 35.97934 Å^3
• 极化表面积: 91.04 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: 1.73
• LOG S: -3.27
• 极化表面积: 94.95 Å^2
• 可自由旋转的化学键: 7