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

• ChemBase编号: 601583
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)C(=O)CCC
• Canonical SMILES: CCCC(=O)N1CCCC1C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C20H23N3O3/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/h3-5,8-9,11-12,14,17H,2,6-7,10,13H2,1H3,(H,22,25)
• InChIKey: IELHMCXFYPKMNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.786923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3283377
• LogD (pH = 7.4): 2.3741798
• Log P: 2.3748221
• 摩尔折射率: 99.2193 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.84
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4