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

• ChemBase编号: 786977
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)C(C)C)C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C(C)C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C20H23N3O3/c1-14(2)20(25)23-12-6-9-17(23)19(24)22-16-8-3-4-10-18(16)26-15-7-5-11-21-13-15/h3-5,7-8,10-11,13-14,17H,6,9,12H2,1-2H3,(H,22,24)
• InChIKey: YYOROJISHYSSBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropanoyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(2-methylpropanoyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-isobutyryl-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): 2.4267552
• LogD (pH = 7.4): 2.4725974
• Log P: 2.4732397
• 摩尔折射率: 99.1928 cm^3
• 极化性: 38.01219 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 1.74
• LOG S: -3.92
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4