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

• ChemBase编号: 787714
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(c(CNC(=O)CCN2C(=O)CCC2)cccn1)Oc1ccccc1
• Canonical SMILES: O=C(NCc1cccnc1Oc1ccccc1)CCN1CCCC1=O
• InChI: InChI=1S/C19H21N3O3/c23-17(10-13-22-12-5-9-18(22)24)21-14-15-6-4-11-20-19(15)25-16-7-2-1-3-8-16/h1-4,6-8,11H,5,9-10,12-14H2,(H,21,23)
• InChIKey: WIZDWSLHEMJSBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.027441
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.377276
• LogD (pH = 7.4): 1.3773408
• Log P: 1.3773416
• 摩尔折射率: 93.6675 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.73
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7