N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-(1,2-oxazolidin-2-yl)propanamide

• ChemBase编号: 426274
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)CCN1OCCC1)cc2)c1ccc(cc1)F
• Canonical SMILES: O=C(NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F)CCN1CCCO1
• InChI: InChI=1S/C22H24FN3O2/c1-15-19-13-16(14-24-21(27)9-11-26-10-2-12-28-26)3-8-20(19)25-22(15)17-4-6-18(23)7-5-17/h3-8,13,25H,2,9-12,14H2,1H3,(H,24,27)
• InChIKey: BQJVCTFAYSMRDC-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}-3-(1,2-oxazolidin-2-yl)propanamide
• IUPAC传统名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-(1,2-oxazolidin-2-yl)propanamide
• 别名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-(2-isoxazolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.52138
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8697681
• LogD (pH = 7.4): 2.869981
• Log P: 2.8699837
• 摩尔折射率: 107.31 cm^3
• 极化性: 43.47521 Å^3
• 极化表面积: 57.36 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: 2
• 质子供体: 2
• Log P: 4.01
• LOG S: -4.51
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6