N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-[4-(6-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetamide

• ChemBase编号: 221102
• 分子式: C24H27NO6
• 平均质量: 425.47428
• 单一同位素质量: 425.18383759
• SMILES: c1(c(=O)oc2c(c1)cc(cc2)OC)c1ccc(OCC(=O)N[C@@H](CC(C)C)CO)cc1
• Canonical SMILES: OC[C@@H](NC(=O)COc1ccc(cc1)c1cc2cc(OC)ccc2oc1=O)CC(C)C
• InChI: InChI=1S/C24H27NO6/c1-15(2)10-18(13-26)25-23(27)14-30-19-6-4-16(5-7-19)21-12-17-11-20(29-3)8-9-22(17)31-24(21)28/h4-9,11-12,15,18,26H,10,13-14H2,1-3H3,(H,25,27)/t18-/m0/s1
• InChIKey: FDIPTDOCTJUPAL-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-[4-(6-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetamide
• IUPAC传统名: N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-[4-(6-methoxy-2-oxochromen-3-yl)phenoxy]acetamide

登记号

• PubChem SID: 164277012
• PubChem CID: 42507228

理论计算性质

• Acid pKa: 13.384688
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0114048
• LogD (pH = 7.4): 3.0114045
• Log P: 3.0114048
• 摩尔折射率: 116.1153 cm^3
• 极化性: 45.12101 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 9
• 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