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

• ChemBase编号: 599050
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c1(onc(c1)C)C1N(C(=O)Cn2c(=O)c(ccc2)OC)CCC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCCC1c1onc(c1)C
• InChI: InChI=1S/C16H19N3O4/c1-11-9-14(23-17-11)12-5-3-8-19(12)15(20)10-18-7-4-6-13(22-2)16(18)21/h4,6-7,9,12H,3,5,8,10H2,1-2H3
• InChIKey: LMUJGSWUJGZLPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.189947
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.169116
• LogD (pH = 7.4): -0.16911188
• Log P: -0.16911182
• 摩尔折射率: 85.0956 cm^3
• 极化性: 31.417574 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: 0.02
• LOG S: -2.84
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4