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

• ChemBase编号: 208984
• 分子式: C28H26N2O7
• 平均质量: 502.51524
• 单一同位素质量: 502.17400118
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)Cc1c3c([nH]c1)ccc(c3)O)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C28H26N2O7/c1-13-12-36-25-15(3)26-20(10-19(13)25)14(2)18(28(35)37-26)5-7-24(32)30-23(27(33)34)8-16-11-29-22-6-4-17(31)9-21(16)22/h4,6,9-12,23,29,31H,5,7-8H2,1-3H3,(H,30,32)(H,33,34)
• InChIKey: SUVIFRXRBMCTBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-hydroxy-1H-indol-3-yl)-2-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid
• IUPAC传统名: 3-(5-hydroxy-1H-indol-3-yl)-2-(3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)propanoic acid

登记号

• PubChem SID: 164264894
• PubChem CID: 4835012

理论计算性质

• Acid pKa: 3.501318
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.1577058
• LogD (pH = 7.4): 0.77017415
• Log P: 4.1481705
• 摩尔折射率: 134.9624 cm^3
• 极化性: 53.61135 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