2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(1-hydroxy-2-methylpropan-2-yl)acetamide

• ChemBase编号: 217677
• 分子式: C19H21NO5
• 平均质量: 343.37374
• 单一同位素质量: 343.14197278
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)(C)C
• InChI: InChI=1S/C19H21NO5/c1-10-8-24-15-7-16-13(5-12(10)15)11(2)14(18(23)25-16)6-17(22)20-19(3,4)9-21/h5,7-8,21H,6,9H2,1-4H3,(H,20,22)
• InChIKey: DSXWWORIUUUTLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
• IUPAC传统名: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(1-hydroxy-2-methylpropan-2-yl)acetamide

登记号

• PubChem SID: 164273587
• PubChem CID: 16407675

理论计算性质

• Acid pKa: 13.825562
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6989595
• LogD (pH = 7.4): 1.6989594
• Log P: 1.6989596
• 摩尔折射率: 92.4046 cm^3
• 极化性: 36.56033 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4
• 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