N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-3-oxo-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 514193
• 分子式: C22H17FN2O3
• 平均质量: 376.3803832
• 单一同位素质量: 376.12232063
• SMILES: C1(c2c(C(=O)C1)cccc2)C(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: Fc1ccccc1Oc1ncccc1CNC(=O)C1CC(=O)c2c1cccc2
• InChI: InChI=1S/C22H17FN2O3/c23-18-9-3-4-10-20(18)28-22-14(6-5-11-24-22)13-25-21(27)17-12-19(26)16-8-2-1-7-15(16)17/h1-11,17H,12-13H2,(H,25,27)
• InChIKey: RBBIUEINZBWTFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-3-oxo-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-3-oxo-1,2-dihydroindene-1-carboxamide
• 别名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-3-oxoindane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.905052
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2202268
• LogD (pH = 7.4): 3.2202804
• Log P: 3.2202814
• 摩尔折射率: 101.9109 cm^3
• 极化性: 38.75416 Å^3
• 极化表面积: 68.29 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: 2.36
• LOG S: -3.96
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 5