2-{[3-(4-fluorophenyl)-2-oxo-2H-chromen-7-yl]oxy}-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]acetamide

• ChemBase编号: 219977
• 分子式: C23H24FNO5
• 平均质量: 413.4387632
• 单一同位素质量: 413.16385109
• SMILES: c1(=O)c(cc2c(o1)cc(OCC(=O)N[C@@H](CC(C)C)CO)cc2)c1ccc(cc1)F
• Canonical SMILES: OC[C@@H](NC(=O)COc1ccc2c(c1)oc(=O)c(c2)c1ccc(cc1)F)CC(C)C
• InChI: InChI=1S/C23H24FNO5/c1-14(2)9-18(12-26)25-22(27)13-29-19-8-5-16-10-20(23(28)30-21(16)11-19)15-3-6-17(24)7-4-15/h3-8,10-11,14,18,26H,9,12-13H2,1-2H3,(H,25,27)/t18-/m0/s1
• InChIKey: DFXUIJUHVNFCCG-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-fluorophenyl)-2-oxo-2H-chromen-7-yl]oxy}-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]acetamide
• IUPAC传统名: 2-{[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxy}-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]acetamide

登记号

• PubChem SID: 164275887
• PubChem CID: 17571843

理论计算性质

• Acid pKa: 13.279552
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.311778
• LogD (pH = 7.4): 3.3117776
• Log P: 3.311778
• 摩尔折射率: 109.8685 cm^3
• 极化性: 42.283268 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds