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

• ChemBase编号: 217907
• 分子式: C27H27NO8
• 平均质量: 493.50518
• 单一同位素质量: 493.17366683
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NC(CC(=O)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(CC(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C27H27NO8/c1-14-13-35-22-12-23-19(10-18(14)22)15(2)17(27(32)36-23)6-8-25(29)28-20(11-26(30)31)16-5-7-21(33-3)24(9-16)34-4/h5,7,9-10,12-13,20H,6,8,11H2,1-4H3,(H,28,29)(H,30,31)
• InChIKey: SBLGISJXKAVCMO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273817
• PubChem CID: 16407896

理论计算性质

• Acid pKa: 3.7589173
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.57847
• LogD (pH = 7.4): 0.039594926
• Log P: 3.320372
• 摩尔折射率: 129.6495 cm^3
• 极化性: 51.10508 Å^3
• 极化表面积: 124.3 Å^2
• 可自由旋转的化学键: 9
• 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