N-(2-bromophenyl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 219737
• 分子式: C22H18BrNO4
• 平均质量: 440.28662
• 单一同位素质量: 439.04192006
• SMILES: c1(c2c3occ(c3c(cc2oc(=O)c1CC(=O)Nc1c(Br)cccc1)C)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)Nc1ccccc1Br
• InChI: InChI=1S/C22H18BrNO4/c1-11-8-17-20(21-19(11)12(2)10-27-21)13(3)14(22(26)28-17)9-18(25)24-16-7-5-4-6-15(16)23/h4-8,10H,9H2,1-3H3,(H,24,25)
• InChIKey: ZLSMDDVYYJRAHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-bromophenyl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-(2-bromophenyl)-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164275647
• PubChem CID: 4868807

理论计算性质

• Acid pKa: 10.830173
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.99165
• LogD (pH = 7.4): 4.9914913
• Log P: 4.9916525
• 摩尔折射率: 111.2777 cm^3
• 极化性: 42.64189 Å^3
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 3
• 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