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

• ChemBase编号: 836783
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: C(=O)(Nc1c(Oc2cnccc2)cccc1)C1N(CCC1)C
• Canonical SMILES: CN1CCCC1C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C17H19N3O2/c1-20-11-5-8-15(20)17(21)19-14-7-2-3-9-16(14)22-13-6-4-10-18-12-13/h2-4,6-7,9-10,12,15H,5,8,11H2,1H3,(H,19,21)
• InChIKey: QQVXALIFXBMDAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.798852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36008334
• LogD (pH = 7.4): 1.828773
• Log P: 2.002823
• 摩尔折射率: 85.7202 cm^3
• 极化性: 32.800785 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.56
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4