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

• ChemBase编号: 683651
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCCC1C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C19H21N3O3/c1-2-18(23)22-12-6-9-16(22)19(24)21-15-8-3-4-10-17(15)25-14-7-5-11-20-13-14/h3-5,7-8,10-11,13,16H,2,6,9,12H2,1H3,(H,21,24)
• InChIKey: SIRMGGQQFUSXCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-propanoyl-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-propanoyl-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-propionyl-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): 1.8837689
• LogD (pH = 7.4): 1.9296112
• Log P: 1.9302534
• 摩尔折射率: 94.6183 cm^3
• 极化性: 36.1731 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: 1.44
• LOG S: -3.45
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4