N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-(2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 629063
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(C(=O)CC(C1)NC(=O)CCn1c(=O)cccc1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)CCn1ccccc1=O
• InChI: InChI=1S/C21H25N3O4/c1-28-18-7-5-16(6-8-18)9-12-24-15-17(14-21(24)27)22-19(25)10-13-23-11-3-2-4-20(23)26/h2-8,11,17H,9-10,12-15H2,1H3,(H,22,25)
• InChIKey: BPLHAHGUQNKSIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-(2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-(2-oxopyridin-1-yl)propanamide
• 别名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-(2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.308855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47137818
• LogD (pH = 7.4): 0.4713782
• Log P: 0.4713782
• 摩尔折射率: 106.3765 cm^3
• 极化性: 40.3313 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.46
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 8