3-methoxy-1-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 564521
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(noc(c1)C)C1N(C(=O)Cn2c(=O)c(ccc2)OC)CCCC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C17H21N3O4/c1-12-10-13(18-24-12)14-6-3-4-9-20(14)16(21)11-19-8-5-7-15(23-2)17(19)22/h5,7-8,10,14H,3-4,6,9,11H2,1-2H3
• InChIKey: VCRREJZUIQAADA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-methoxy-1-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}pyridin-2-one
• 别名: 3-methoxy-1-{2-[2-(5-methylisoxazol-3-yl)piperidin-1-yl]-2-oxoethyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.194794
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6573069
• LogD (pH = 7.4): 0.657308
• Log P: 0.657308
• 摩尔折射率: 89.9302 cm^3
• 极化性: 33.24923 Å^3
• 极化表面积: 75.88 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: 0
• Log P: 0.58
• LOG S: -2.11
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4