1-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase编号: 350532
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(C2N(C(=O)Cn3c(=O)c(ccc3)OC)CCC2)c(onc1C)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C17H21N3O4/c1-11-16(12(2)24-18-11)13-6-4-9-20(13)15(21)10-19-8-5-7-14(23-3)17(19)22/h5,7-8,13H,4,6,9-10H2,1-3H3
• InChIKey: GSXBNSWHMJZSJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-methoxypyridin-2-one
• 别名: 1-{2-[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-methoxypyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.209808
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11040799
• LogD (pH = 7.4): 0.11044787
• Log P: 0.11044838
• 摩尔折射率: 90.3678 cm^3
• 极化性: 33.172157 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: 0.48
• LOG S: -2.03
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4