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

• ChemBase编号: 210469
• 分子式: C31H23ClN2O7
• 平均质量: 570.97652
• 单一同位素质量: 570.11937877
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)Cl)c2)C)CC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)Cl)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C31H23ClN2O7/c1-15-20-10-23-24(16-2-4-18(32)5-3-16)14-40-27(23)12-28(20)41-31(39)21(15)11-29(36)34-26(30(37)38)8-17-13-33-25-7-6-19(35)9-22(17)25/h2-7,9-10,12-14,26,33,35H,8,11H2,1H3,(H,34,36)(H,37,38)
• InChIKey: KOIYOSKHTMHULM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(4-chlorophenyl)-5-methyl-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-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 164266379
• PubChem CID: 4836698

理论计算性质

• Acid pKa: 3.4612076
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.8990538
• LogD (pH = 7.4): 1.5384176
• Log P: 4.928029
• 摩尔折射率: 150.22 cm^3
• 极化性: 61.048607 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