N-(4-acetylphenyl)-2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 220171
• 分子式: C23H19NO5
• 平均质量: 389.40066
• 单一同位素质量: 389.12632271
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C23H19NO5/c1-12-11-28-20-10-21-18(8-17(12)20)13(2)19(23(27)29-21)9-22(26)24-16-6-4-15(5-7-16)14(3)25/h4-8,10-11H,9H2,1-3H3,(H,24,26)
• InChIKey: ZJBLADDSGKZYJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-acetylphenyl)-2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-(4-acetylphenyl)-2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164276081
• PubChem CID: 4868970

理论计算性质

• Acid pKa: 10.9397745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2671242
• LogD (pH = 7.4): 3.2670007
• Log P: 3.2671258
• 摩尔折射率: 109.0165 cm^3
• 极化性: 41.884567 Å^3
• 极化表面积: 85.61 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