2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide

• ChemBase编号: 332846
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: C1(=O)N(c2c(C(=O)NCC3ON=C(C3)CC)cccc2)CCC(=O)N1
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1ccccc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C17H20N4O4/c1-2-11-9-12(25-20-11)10-18-16(23)13-5-3-4-6-14(13)21-8-7-15(22)19-17(21)24/h3-6,12H,2,7-10H2,1H3,(H,18,23)(H,19,22,24)
• InChIKey: LTISYEMGVDQXMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide
• 别名: 2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)-N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.123751
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.75861555
• LogD (pH = 7.4): 0.76343924
• Log P: 0.7635832
• 摩尔折射率: 89.3621 cm^3
• 极化性: 34.030266 Å^3
• 极化表面积: 100.1 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: 5
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.17
• 极化表面积: 100.1 Å^2
• 可自由旋转的化学键: 5