2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide

• ChemBase编号: 218674
• 分子式: C27H31NO5
• 平均质量: 449.53874
• 单一同位素质量: 449.2202231
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OCC(=C)C)CC(=O)N([C@H]([C@H](c1ccccc1)O)C)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N([C@H]([C@H](c1ccccc1)O)C)C
• InChI: InChI=1S/C27H31NO5/c1-16(2)15-32-23-13-12-21-17(3)22(27(31)33-26(21)18(23)4)14-24(29)28(6)19(5)25(30)20-10-8-7-9-11-20/h7-13,19,25,30H,1,14-15H2,2-6H3/t19-,25+/m0/s1
• InChIKey: CWAHKKBFCQLJPC-UQBPGWFLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide
• IUPAC传统名: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide

登记号

• PubChem SID: 164274584
• PubChem CID: 16408626

理论计算性质

• Acid pKa: 13.807833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0841155
• LogD (pH = 7.4): 4.0841155
• Log P: 4.0841155
• 摩尔折射率: 128.0127 cm^3
• 极化性: 49.571503 Å^3
• 极化表面积: 76.07 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