3-methoxy-1-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 556191
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: N1(C(=O)Cn2c(=O)c(ccc2)OC)C(c2nccs2)CCC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C15H17N3O3S/c1-21-12-5-3-7-17(15(12)20)10-13(19)18-8-2-4-11(18)14-16-6-9-22-14/h3,5-7,9,11H,2,4,8,10H2,1H3
• InChIKey: ZVXALQLPZBQNNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-methoxy-1-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}pyridin-2-one
• 别名: 3-methoxy-1-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.187103
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29895493
• LogD (pH = 7.4): 0.29911786
• Log P: 0.29911995
• 摩尔折射率: 83.7951 cm^3
• 极化性: 31.44888 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.13
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4