2-(5-oxopyrrolidin-2-yl)-N-[(2-phenoxypyridin-3-yl)methyl]acetamide

• ChemBase编号: 572177
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(c(CNC(=O)CC2NC(=O)CC2)cccn1)Oc1ccccc1
• Canonical SMILES: O=C(CC1CCC(=O)N1)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C18H19N3O3/c22-16-9-8-14(21-16)11-17(23)20-12-13-5-4-10-19-18(13)24-15-6-2-1-3-7-15/h1-7,10,14H,8-9,11-12H2,(H,20,23)(H,21,22)
• InChIKey: YAQAOVKGYOOUNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-oxopyrrolidin-2-yl)-N-[(2-phenoxypyridin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(5-oxopyrrolidin-2-yl)-N-[(2-phenoxypyridin-3-yl)methyl]acetamide
• 别名: 2-(5-oxo-2-pyrrolidinyl)-N-[(2-phenoxy-3-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.538824
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.213367
• LogD (pH = 7.4): 1.2134316
• Log P: 1.2134327
• 摩尔折射率: 88.441 cm^3
• 极化性: 34.344936 Å^3
• 极化表面积: 80.32 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: 2
• Log P: 0.98
• LOG S: -2.51
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6