2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 579725
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCc1nc(no1)c1cc(ccc1)C
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NCc1onc(n1)c1cccc(c1)C
• InChI: InChI=1S/C17H17N5O4/c1-10-4-3-5-12(6-10)15-19-14(26-21-15)7-18-13(23)9-22-8-11(2)16(24)20-17(22)25/h3-6,8H,7,9H2,1-2H3,(H,18,23)(H,20,24,25)
• InChIKey: MCYNLPHIWVXMOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.9998455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5373517
• LogD (pH = 7.4): 1.536285
• Log P: 1.5373653
• 摩尔折射率: 103.0346 cm^3
• 极化性: 34.94702 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: 1.4
• LOG S: -2.99
• 极化表面积: 122.88 Å^2
• 可自由旋转的化学键: 5