N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl]acetamide

• ChemBase编号: 106186
• 分子式: C18H21NO8
• 平均质量: 379.36124
• 单一同位素质量: 379.12671664
• SMILES: CC(=O)NC1C(O)C(O)C(CO)OC1Oc1ccc2c(C)cc(=O)oc2c1
• Canonical SMILES: OCC1OC(Oc2ccc3c(c2)oc(=O)cc3C)C(C(C1O)O)NC(=O)C
• InChI: InChI=1S/C18H21NO8/c1-8-5-14(22)26-12-6-10(3-4-11(8)12)25-18-15(19-9(2)21)17(24)16(23)13(7-20)27-18/h3-6,13,15-18,20,23-24H,7H2,1-2H3,(H,19,21)
• InChIKey: QCTHLCFVVACBSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl]acetamide
• IUPAC传统名: N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]oxan-3-yl]acetamide
• 别名: 4-METHYLUMBELLIFERYL-N-ACETYL-β-D-GALACTOSAMINIDE; 4-METHYLUMBELLIFERYL-N-ACETYL-β-D-GLUCOSAMINIDE; 4-Methylumbelliferyl 2-acetamido-2-deoxy-β-D-galactopyranoside; 4-Methylumbelliferyl N-acetyl-β-D-galactosaminide

登记号

• CAS号: 37067-30-4; 36476-29-6
• EC号: 253-052-3
• MDL号: MFCD00067658
• PubChem SID: 162092915; 24897348
• PubChem CID: 118328

理论计算性质

• Acid pKa: 11.977438
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.7769147
• LogD (pH = 7.4): -0.7769247
• Log P: -0.7769144
• 摩尔折射率: 91.0572 cm^3
• 极化性: 36.148544 Å^3
• 极化表面积: 134.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (HPLC)