2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 684334
• 分子式: C19H19N5O4
• 平均质量: 381.38526
• 单一同位素质量: 381.14370411
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N(Cc1nc(no1)c1ccccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)Cn1cc(C)c(=O)[nH]c1=O)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N5O4/c1-3-9-23(16(25)12-24-10-13(2)18(26)21-19(24)27)11-15-20-17(22-28-15)14-7-5-4-6-8-14/h3-8,10H,1,9,11-12H2,2H3,(H,21,26,27)
• InChIKey: KGFMTJSZHSBRHZ-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-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.001404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0039794
• LogD (pH = 7.4): 2.0029163
• Log P: 2.003993
• 摩尔折射率: 112.0528 cm^3
• 极化性: 38.436058 Å^3
• 极化表面积: 108.64 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: 6
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.93
• 极化表面积: 114.09 Å^2
• 可自由旋转的化学键: 7