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

• ChemBase编号: 204722
• 分子式: C25H21FN2O7
• 平均质量: 480.4418432
• 单一同位素质量: 480.13327924
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=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)NCC(=O)O
• InChI: InChI=1S/C25H21FN2O7/c1-12-16-7-18-19(14-3-5-15(26)6-4-14)11-34-23(18)13(2)24(16)35-25(33)17(12)8-20(29)27-9-21(30)28-10-22(31)32/h3-7,11H,8-10H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)
• InChIKey: YFUIKQBGRUCSNU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260632
• PubChem CID: 1770153

理论计算性质

• Acid pKa: 3.5949337
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.045707718
• LogD (pH = 7.4): -1.4902663
• Log P: 1.8545372
• 摩尔折射率: 121.296 cm^3
• 极化性: 48.30932 Å^3
• 极化表面积: 134.94 Å^2
• 可自由旋转的化学键: 7
• 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