2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]acetamide

• ChemBase编号: 219144
• 分子式: C18H23NO6
• 平均质量: 349.37832
• 单一同位素质量: 349.15253746
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)N[C@@H]([C@H](CC)C)CO)C
• Canonical SMILES: OC[C@H]([C@H](CC)C)NC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)O
• InChI: InChI=1S/C18H23NO6/c1-4-9(2)13(8-20)19-16(23)7-12-10(3)17-14(22)5-11(21)6-15(17)25-18(12)24/h5-6,9,13,20-22H,4,7-8H2,1-3H3,(H,19,23)/t9-,13+/m0/s1
• InChIKey: GPZFINXECJSGBL-TVQRCGJNSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]acetamide
• IUPAC传统名: 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]acetamide

登记号

• PubChem SID: 164275054
• PubChem CID: 16409063

理论计算性质

• Acid pKa: 7.3986845
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.4653559
• LogD (pH = 7.4): 1.1626289
• Log P: 1.4707713
• 摩尔折射率: 91.4425 cm^3
• 极化性: 35.371136 Å^3
• 极化表面积: 116.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds