2-(2-oxopyrrolidin-1-yl)-N-[(2-phenoxypyridin-3-yl)methyl]propanamide

• ChemBase编号: 383070
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C(=O)CCC1)C(C(=O)NCc1c(Oc2ccccc2)nccc1)C
• Canonical SMILES: O=C(C(N1CCCC1=O)C)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C19H21N3O3/c1-14(22-12-6-10-17(22)23)18(24)21-13-15-7-5-11-20-19(15)25-16-8-3-2-4-9-16/h2-5,7-9,11,14H,6,10,12-13H2,1H3,(H,21,24)
• InChIKey: VIPGWKPARCBHQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxopyrrolidin-1-yl)-N-[(2-phenoxypyridin-3-yl)methyl]propanamide
• IUPAC传统名: 2-(2-oxopyrrolidin-1-yl)-N-[(2-phenoxypyridin-3-yl)methyl]propanamide
• 别名: 2-(2-oxo-1-pyrrolidinyl)-N-[(2-phenoxy-3-pyridinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.735947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7090275
• LogD (pH = 7.4): 1.7090924
• Log P: 1.7090932
• 摩尔折射率: 93.462 cm^3
• 极化性: 36.183327 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.95
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6