2-{2-[3-(4-fluorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase编号: 208243
• 分子式: C32H25FN2O7
• 平均质量: 568.5485032
• 单一同位素质量: 568.16457937
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)O)Cc1c3c([nH]c1)ccc(c3)O)C)cc1c(c2C)occ1c1ccc(cc1)F
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)F)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C32H25FN2O7/c1-15-21-11-24-25(17-3-5-19(33)6-4-17)14-41-29(24)16(2)30(21)42-32(40)22(15)12-28(37)35-27(31(38)39)9-18-13-34-26-8-7-20(36)10-23(18)26/h3-8,10-11,13-14,27,34,36H,9,12H2,1-2H3,(H,35,37)(H,38,39)
• InChIKey: NVKZHMMBVHEALN-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}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• IUPAC传统名: 2-{2-[3-(4-fluorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 164264153
• PubChem CID: 4834157

理论计算性质

• Acid pKa: 3.4714
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.960916
• LogD (pH = 7.4): 1.5933772
• Log P: 4.980108
• 摩尔折射率: 150.6728 cm^3
• 极化性: 60.600834 Å^3
• 极化表面积: 141.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds