5-fluoro-N-[1-(2-methoxyphenoxy)propan-2-yl]-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 353240
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)C(=O)NC(COc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1OCC(NC(=O)c1cc2c(n1C)ccc(c2)F)C
• InChI: InChI=1S/C20H21FN2O3/c1-13(12-26-19-7-5-4-6-18(19)25-3)22-20(24)17-11-14-10-15(21)8-9-16(14)23(17)2/h4-11,13H,12H2,1-3H3,(H,22,24)
• InChIKey: OBVKHEFTRVXNCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-[1-(2-methoxyphenoxy)propan-2-yl]-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: 5-fluoro-N-[1-(2-methoxyphenoxy)propan-2-yl]-1-methylindole-2-carboxamide
• 别名: 5-fluoro-N-[2-(2-methoxyphenoxy)-1-methylethyl]-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• 摩尔折射率: 97.5444 cm^3
• 极化性: 38.097496 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.00952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3356566
• LogD (pH = 7.4): 3.3356566
• Log P: 3.3356566

Provided by Chembridge

• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.39