2-(2,4-dioxo-1,3-diazinan-1-yl)-N-{1-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]ethyl}benzamide

• ChemBase编号: 766257
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: C1(=O)N(c2c(C(=O)NC(c3oc(nn3)C(C)C)C)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)NC(c1nnc(o1)C(C)C)C
• InChI: InChI=1S/C18H21N5O4/c1-10(2)16-21-22-17(27-16)11(3)19-15(25)12-6-4-5-7-13(12)23-9-8-14(24)20-18(23)26/h4-7,10-11H,8-9H2,1-3H3,(H,19,25)(H,20,24,26)
• InChIKey: ACDVKHBHVVTREK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-{1-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]ethyl}benzamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[1-(5-isopropyl-1,3,4-oxadiazol-2-yl)ethyl]benzamide
• 别名: 2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)-N-[1-(5-isopropyl-1,3,4-oxadiazol-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.123503
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.45717245
• LogD (pH = 7.4): 0.4570924
• Log P: 0.45717353
• 摩尔折射率: 97.3961 cm^3
• 极化性: 36.1528 Å^3
• 极化表面积: 117.43 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: 2
• Log P: -0.96
• LOG S: -2.4
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 5