3-methoxy-1-[2-oxo-2-(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)ethyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 389312
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1C(C=CC1)CCC
• Canonical SMILES: CCCC1C=CCN1C(=O)Cn1cccc(c1=O)OC
• InChI: InChI=1S/C15H20N2O3/c1-3-6-12-7-4-10-17(12)14(18)11-16-9-5-8-13(20-2)15(16)19/h4-5,7-9,12H,3,6,10-11H2,1-2H3
• InChIKey: IIHCWNJGSRWASV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-[2-oxo-2-(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)ethyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-methoxy-1-[2-oxo-2-(2-propyl-2,5-dihydropyrrol-1-yl)ethyl]pyridin-2-one
• 别名: 3-methoxy-1-[2-oxo-2-(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)ethyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.176283
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9642906
• LogD (pH = 7.4): 0.9642906
• Log P: 0.9642907
• 摩尔折射率: 79.2542 cm^3
• 极化性: 29.297022 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.51
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5