N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}oxane-4-carboxamide

• ChemBase编号: 727224
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)C1CCOCC1)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(C1CCOCC1)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C22H23FN2O2/c1-14-18-12-15(13-24-22(26)16-8-10-27-11-9-16)6-7-20(18)25-21(14)17-4-2-3-5-19(17)23/h2-7,12,16,25H,8-11,13H2,1H3,(H,24,26)
• InChIKey: YWIQBSSHHWHWPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}oxane-4-carboxamide
• IUPAC传统名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}oxane-4-carboxamide
• 别名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.0189
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6609783
• LogD (pH = 7.4): 3.6609786
• Log P: 3.6609786
• 摩尔折射率: 104.0837 cm^3
• 极化性: 41.96034 Å^3
• 极化表面积: 54.12 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: 2
• 质子供体: 2
• Log P: 3.7
• LOG S: -5.03
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 4