1-(2-fluorophenyl)-N-[2-(pyridin-3-yloxy)propyl]cyclopropane-1-carboxamide

• ChemBase编号: 328694
• 分子式: C18H19FN2O2
• 平均质量: 314.3540632
• 单一同位素质量: 314.14305608
• SMILES: C1(CC1)(C(=O)NCC(Oc1cnccc1)C)c1c(F)cccc1
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C18H19FN2O2/c1-13(23-14-5-4-10-20-12-14)11-21-17(22)18(8-9-18)15-6-2-3-7-16(15)19/h2-7,10,12-13H,8-9,11H2,1H3,(H,21,22)
• InChIKey: TYKOXKIGLRHPCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N-[2-(pyridin-3-yloxy)propyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(2-fluorophenyl)-N-[2-(pyridin-3-yloxy)propyl]cyclopropane-1-carboxamide
• 别名: 1-(2-fluorophenyl)-N-[2-(pyridin-3-yloxy)propyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.065822
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5808346
• LogD (pH = 7.4): 2.647715
• Log P: 2.6486564
• 摩尔折射率: 84.3883 cm^3
• 极化性: 32.73527 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.77
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6