N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(1H-pyrrol-1-yl)propanamide

• ChemBase编号: 322879
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: c1(c(CNC(=O)C(n2cccc2)C)cccn1)Oc1c(F)cccc1
• Canonical SMILES: O=C(C(n1cccc1)C)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C19H18FN3O2/c1-14(23-11-4-5-12-23)18(24)22-13-15-7-6-10-21-19(15)25-17-9-3-2-8-16(17)20/h2-12,14H,13H2,1H3,(H,22,24)
• InChIKey: ILXHMIRVUOUOKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(1H-pyrrol-1-yl)propanamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(pyrrol-1-yl)propanamide
• 别名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(1H-pyrrol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.092954
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4844797
• LogD (pH = 7.4): 3.4845335
• Log P: 3.4845343
• 摩尔折射率: 92.2373 cm^3
• 极化性: 35.29554 Å^3
• 极化表面积: 56.15 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: 2.27
• LOG S: -3.61
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6