5-oxo-N-[(2-phenoxypyridin-3-yl)methyl]-1-(propan-2-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 409327
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1c(Oc2ccccc2)nccc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C20H23N3O3/c1-14(2)23-13-16(11-18(23)24)19(25)22-12-15-7-6-10-21-20(15)26-17-8-4-3-5-9-17/h3-10,14,16H,11-13H2,1-2H3,(H,22,25)
• InChIKey: FDRAXVKTVRDLSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-[(2-phenoxypyridin-3-yl)methyl]-1-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-isopropyl-5-oxo-N-[(2-phenoxypyridin-3-yl)methyl]pyrrolidine-3-carboxamide
• 别名: 1-isopropyl-5-oxo-N-[(2-phenoxy-3-pyridinyl)methyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.025609
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8143148
• LogD (pH = 7.4): 1.8143797
• Log P: 1.8143805
• 摩尔折射率: 98.1368 cm^3
• 极化性: 38.022453 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: 3.02
• LOG S: -3.61
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5