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

• ChemBase编号: 693730
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(C(=O)N2CC(c3cc(=O)[nH]cn3)CCC2)cc(no1)c1ccccc1
• Canonical SMILES: O=C(c1onc(c1)c1ccccc1)N1CCCC(C1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C19H18N4O3/c24-18-10-15(20-12-21-18)14-7-4-8-23(11-14)19(25)17-9-16(22-26-17)13-5-2-1-3-6-13/h1-3,5-6,9-10,12,14H,4,7-8,11H2,(H,20,21,24)
• InChIKey: AWJSWVVXHRVMRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.42915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2150753
• LogD (pH = 7.4): 1.2115571
• Log P: 1.2151366
• 摩尔折射率: 97.1254 cm^3
• 极化性: 36.922913 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: 0.52
• LOG S: -2.2
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 3