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

• ChemBase编号: 785464
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCCN1C(=O)OCCC1)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)Cc1ccccc1)C)NCCN1CCCOC1=O
• InChI: InChI=1S/C18H23N5O4/c1-14-20-23(17(25)22(14)12-15-6-3-2-4-7-15)13-16(24)19-8-10-21-9-5-11-27-18(21)26/h2-4,6-7H,5,8-13H2,1H3,(H,19,24)
• InChIKey: ZMWUKWIPUFYKJF-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-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]acetamide
• 别名: 2-(4-benzyl-3-methyl-5-oxo-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: 15.067659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25994837
• LogD (pH = 7.4): 0.25994837
• Log P: 0.25994837
• 摩尔折射率: 97.1854 cm^3
• 极化性: 37.234123 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: -1.28
• LOG S: -2.14
• 极化表面积: 98.46 Å^2
• 可自由旋转的化学键: 7