3-methoxy-1-(2-oxo-2-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}ethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 840145
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(noc(c1)C(C)C)C1N(C(=O)Cn2c(=O)c(ccc2)OC)CCC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCCC1c1noc(c1)C(C)C
• InChI: InChI=1S/C18H23N3O4/c1-12(2)16-10-13(19-25-16)14-6-4-9-21(14)17(22)11-20-8-5-7-15(24-3)18(20)23/h5,7-8,10,12,14H,4,6,9,11H2,1-3H3
• InChIKey: MSACBYQYGKZNHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-(2-oxo-2-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}ethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-methoxypyridin-2-one
• 别名: 1-{2-[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-methoxypyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.194775
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1002337
• LogD (pH = 7.4): 1.1002345
• Log P: 1.1002345
• 摩尔折射率: 94.3248 cm^3
• 极化性: 35.0793 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.49
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5