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

• ChemBase编号: 200353
• 分子式: C30H24ClNO6
• 平均质量: 529.96766
• 单一同位素质量: 529.12921517
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C30H24ClNO6/c1-17-21(11-12-28(33)32-25(29(34)35)13-18-7-9-20(31)10-8-18)30(36)38-27-15-26-23(14-22(17)27)24(16-37-26)19-5-3-2-4-6-19/h2-10,14-16,25H,11-13H2,1H3,(H,32,33)(H,34,35)
• InChIKey: SNDDWNNBNAOGRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-2-(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid
• IUPAC传统名: 3-(4-chlorophenyl)-2-(3-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamido)propanoic acid

登记号

• PubChem SID: 164256263
• PubChem CID: 4203032

理论计算性质

• Acid pKa: 3.5067284
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5921774
• LogD (pH = 7.4): 2.2040308
• Log P: 5.577401
• 摩尔折射率: 141.7536 cm^3
• 极化性: 57.085537 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 8
• 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