2-{2-[3-(4-fluorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}acetic acid

• ChemBase编号: 205762
• 分子式: C23H18FNO6
• 平均质量: 423.3905232
• 单一同位素质量: 423.11181552
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=O)O)C)cc1c(c2C)occ1c1ccc(cc1)F
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)F)NCC(=O)O
• InChI: InChI=1S/C23H18FNO6/c1-11-15-7-17-18(13-3-5-14(24)6-4-13)10-30-21(17)12(2)22(15)31-23(29)16(11)8-19(26)25-9-20(27)28/h3-7,10H,8-9H2,1-2H3,(H,25,26)(H,27,28)
• InChIKey: IBFULSVAMPGFJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(4-fluorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}acetic acid
• IUPAC传统名: {2-[3-(4-fluorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}acetic acid

登记号

• PubChem SID: 164261672
• PubChem CID: 1774811

理论计算性质

• Acid pKa: 3.290069
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.767544
• LogD (pH = 7.4): -0.46836483
• Log P: 2.9598205
• 摩尔折射率: 108.4925 cm^3
• 极化性: 43.38493 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 5
• 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