2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]acetamide

• ChemBase编号: 344288
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)Nc1cc2oc(nc2cc1)c1c(C)cccc1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)Nc1ccc2c(c1)oc(n2)c1ccccc1C
• InChI: InChI=1S/C22H20N4O3/c1-12-6-4-5-7-16(12)22-26-18-9-8-15(10-19(18)29-22)25-20(27)11-17-13(2)23-14(3)24-21(17)28/h4-10H,11H2,1-3H3,(H,25,27)(H,23,24,28)
• InChIKey: WGUDHIBCSNTJDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.211463
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5318923
• LogD (pH = 7.4): 2.5260804
• Log P: 2.5319793
• 摩尔折射率: 120.8775 cm^3
• 极化性: 42.760513 Å^3
• 极化表面积: 96.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.41
• LOG S: -4.09
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 4