3-(4-chlorophenyl)-2-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)propanoic acid

• ChemBase编号: 216447
• 分子式: C26H26ClNO6
• 平均质量: 483.94074
• 单一同位素质量: 483.14486524
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C26H26ClNO6/c1-14-18-11-16-8-9-26(2,3)34-21(16)13-22(18)33-25(32)19(14)12-23(29)28-20(24(30)31)10-15-4-6-17(27)7-5-15/h4-7,11,13,20H,8-10,12H2,1-3H3,(H,28,29)(H,30,31)
• InChIKey: FDPYWEGAHFUFJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-2-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)propanoic acid
• IUPAC传统名: 3-(4-chlorophenyl)-2-(2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamido)propanoic acid

登记号

• PubChem SID: 164272357
• PubChem CID: 16406781

理论计算性质

• Acid pKa: 3.4731364
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3329346
• LogD (pH = 7.4): 0.9671857
• Log P: 4.3504214
• 摩尔折射率: 126.6061 cm^3
• 极化性: 49.053814 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 6
• 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