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

• ChemBase编号: 462920
• 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)c1ccc(cc1)F
• Canonical SMILES: O=C(C1CCOCC1)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C22H23FN2O2/c1-14-19-12-15(13-24-22(26)17-8-10-27-11-9-17)2-7-20(19)25-21(14)16-3-5-18(23)6-4-16/h2-7,12,17,25H,8-11,13H2,1H3,(H,24,26)
• InChIKey: FDMLVMHJHHUPQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.493621
• 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: 41.951633 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: 3.13
• LOG S: -4.54
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 4