5-oxo-N-[(2-phenoxypyridin-3-yl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 790458
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: C1(C(=O)NCc2c(Oc3ccccc3)nccc2)CC(=O)NC1
• Canonical SMILES: O=C1NCC(C1)C(=O)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C17H17N3O3/c21-15-9-13(11-19-15)16(22)20-10-12-5-4-8-18-17(12)23-14-6-2-1-3-7-14/h1-8,13H,9-11H2,(H,19,21)(H,20,22)
• InChIKey: CTQVKBGOTNGWOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-[(2-phenoxypyridin-3-yl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-N-[(2-phenoxypyridin-3-yl)methyl]pyrrolidine-3-carboxamide
• 别名: 5-oxo-N-[(2-phenoxy-3-pyridinyl)methyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.536084
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.81725585
• LogD (pH = 7.4): 0.8173204
• Log P: 0.81732154
• 摩尔折射率: 84.0727 cm^3
• 极化性: 32.507393 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.04
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5