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

• ChemBase编号: 333812
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)NCCN1C(=O)OCCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)NCCN1CCCOC1=O)c1ccccc1
• InChI: InChI=1S/C18H23N5O4/c1-2-22-16(14-7-4-3-5-8-14)20-23(17(22)25)13-15(24)19-9-11-21-10-6-12-27-18(21)26/h3-5,7-8H,2,6,9-13H2,1H3,(H,19,24)
• InChIKey: AJWPUWZRBHBJEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.032587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74645764
• LogD (pH = 7.4): 0.74645764
• Log P: 0.74645764
• 摩尔折射率: 97.9919 cm^3
• 极化性: 37.22208 Å^3
• 极化表面积: 94.55 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: -0.77
• LOG S: -2.58
• 极化表面积: 98.46 Å^2
• 可自由旋转的化学键: 7