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

• ChemBase编号: 206353
• 分子式: C22H16FNO6
• 平均质量: 409.3639432
• 单一同位素质量: 409.09616546
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)F)c2)C)CC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)F)NCC(=O)O
• InChI: InChI=1S/C22H16FNO6/c1-11-14-6-16-17(12-2-4-13(23)5-3-12)10-29-18(16)8-19(14)30-22(28)15(11)7-20(25)24-9-21(26)27/h2-6,8,10H,7,9H2,1H3,(H,24,25)(H,26,27)
• InChIKey: YWBZKROXENKHEW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262263
• PubChem CID: 1807511

理论计算性质

• Acid pKa: 3.2742069
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23909377
• LogD (pH = 7.4): -0.98503816
• Log P: 2.446399
• 摩尔折射率: 103.4513 cm^3
• 极化性: 41.62377 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