N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 763729
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)CCC1)C(C(=O)NCc1c(Oc2c(C)cccc2)nccc1)C
• Canonical SMILES: O=C(C(N1CCCC1=O)C)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C20H23N3O3/c1-14-7-3-4-9-17(14)26-20-16(8-5-11-21-20)13-22-19(25)15(2)23-12-6-10-18(23)24/h3-5,7-9,11,15H,6,10,12-13H2,1-2H3,(H,22,25)
• InChIKey: PGXLNXDDUYSYTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.823775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2224493
• LogD (pH = 7.4): 2.2225137
• Log P: 2.2225146
• 摩尔折射率: 98.5032 cm^3
• 极化性: 37.947098 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: 2.37
• LOG S: -3.07
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6