6-{1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]piperidin-3-yl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 363360
• 分子式: C16H19ClN4O3
• 平均质量: 350.80006
• 单一同位素质量: 350.11456817
• SMILES: c1(nc([nH]c(=O)c1)C)C1CN(C(=O)CCc2cc(no2)Cl)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(=O)[nH]c(n1)C)CCc1onc(c1)Cl
• InChI: InChI=1S/C16H19ClN4O3/c1-10-18-13(8-15(22)19-10)11-3-2-6-21(9-11)16(23)5-4-12-7-14(17)20-24-12/h7-8,11H,2-6,9H2,1H3,(H,18,19,22)
• InChIKey: DADGDQJPVXVYEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]piperidin-3-yl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]piperidin-3-yl}-2-methyl-3H-pyrimidin-4-one
• 别名: 6-{1-[3-(3-chloroisoxazol-5-yl)propanoyl]piperidin-3-yl}-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.286192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3237388
• LogD (pH = 7.4): 0.3188435
• Log P: 0.32380813
• 摩尔折射率: 91.5242 cm^3
• 极化性: 33.773663 Å^3
• 极化表面积: 87.8 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: 1
• Log P: -0.68
• LOG S: -2.49
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 4