2-methyl-6-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 346319
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CCC(c2nc([nH]c(=O)c2)C)CC1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N1CCC(CC1)c1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C20H20N4O3/c1-13-21-16(12-19(25)22-13)14-7-9-24(10-8-14)20(26)17-11-18(27-23-17)15-5-3-2-4-6-15/h2-6,11-12,14H,7-10H2,1H3,(H,21,22,25)
• InChIKey: XJPYZTGJLWSVJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-6-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-3H-pyrimidin-4-one
• 别名: 2-methyl-6-{1-[(5-phenylisoxazol-3-yl)carbonyl]piperidin-4-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.286712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2222049
• LogD (pH = 7.4): 1.2173198
• Log P: 1.2222787
• 摩尔折射率: 101.7147 cm^3
• 极化性: 38.76532 Å^3
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.6
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 3