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

• ChemBase编号: 778327
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: N1(C(=O)CCC1)CC(=O)NCc1c(Oc2ccccc2)nccc1
• Canonical SMILES: O=C(CN1CCCC1=O)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C18H19N3O3/c22-16(13-21-11-5-9-17(21)23)20-12-14-6-4-10-19-18(14)24-15-7-2-1-3-8-15/h1-4,6-8,10H,5,9,11-13H2,(H,20,22)
• InChIKey: GBMAKIGIZTVQIP-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]acetamide
• IUPAC传统名: 2-(2-oxopyrrolidin-1-yl)-N-[(2-phenoxypyridin-3-yl)methyl]acetamide
• 别名: 2-(2-oxo-1-pyrrolidinyl)-N-[(2-phenoxy-3-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.7210455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1402633
• LogD (pH = 7.4): 1.140328
• Log P: 1.1403289
• 摩尔折射率: 88.9681 cm^3
• 极化性: 34.344936 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: 1.57
• LOG S: -2.47
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6