2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]acetamide

• ChemBase编号: 217320
• 分子式: C19H25NO6
• 平均质量: 363.4049
• 单一同位素质量: 363.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)N[C@@H](C(C)C)CO
• Canonical SMILES: OC[C@H](C(C)C)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC
• InChI: InChI=1S/C19H25NO6/c1-10(2)14(9-21)20-16(22)8-13-11(3)12-6-7-15(24-4)18(25-5)17(12)26-19(13)23/h6-7,10,14,21H,8-9H2,1-5H3,(H,20,22)/t14-/m1/s1
• InChIKey: KLJGKTNXRWJIHS-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]acetamide

登记号

• PubChem SID: 164273230
• PubChem CID: 8016698

理论计算性质

• Acid pKa: 14.425964
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3179907
• LogD (pH = 7.4): 1.3179908
• Log P: 1.3179908
• 摩尔折射率: 95.8061 cm^3
• 极化性: 37.34337 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 7
• 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