1-(but-3-enoyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 818989
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: N1(C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)C(=O)CC=C
• Canonical SMILES: C=CCC(=O)N1CCCC1C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C20H21N3O3/c1-2-7-19(24)23-13-6-10-17(23)20(25)22-16-9-3-4-11-18(16)26-15-8-5-12-21-14-15/h2-5,8-9,11-12,14,17H,1,6-7,10,13H2,(H,22,25)
• InChIKey: YGHDFZRZLWWJNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(but-3-enoyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(but-3-enoyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(3-butenoyl)-N-[2-(3-pyridinyloxy)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 11.786919
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0243497
• LogD (pH = 7.4): 2.0701919
• Log P: 2.0708342
• 摩尔折射率: 99.2634 cm^3
• 极化性: 37.76924 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: 1.68
• LOG S: -3.66
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6