2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

• ChemBase编号: 489875
• 分子式: C16H17N5O4
• 平均质量: 343.33728
• 单一同位素质量: 343.12805405
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)CN1C(=O)CCNC1=O)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C16H17N5O4/c1-20(14(23)10-21-13(22)7-8-17-16(21)24)9-12-18-15(19-25-12)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,17,24)
• InChIKey: HFDIQQXPFMAWIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• 别名: 2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.013148
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40920568
• LogD (pH = 7.4): 0.40920463
• Log P: 0.4092057
• 摩尔折射率: 98.3092 cm^3
• 极化性: 33.44107 Å^3
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.67
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 5