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

• ChemBase编号: 217072
• 分子式: C21H25NO6
• 平均质量: 387.4263
• 单一同位素质量: 387.16818753
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCCCC(=O)O
• InChI: InChI=1S/C21H25NO6/c1-12-14-9-13-6-7-21(2,3)28-16(13)11-17(14)27-20(26)15(12)10-18(23)22-8-4-5-19(24)25/h9,11H,4-8,10H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: LJNRNRXEHFJCST-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272982
• PubChem CID: 8016512

理论计算性质

• Acid pKa: 3.85022
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.39324963
• LogD (pH = 7.4): -1.1916385
• Log P: 2.0469599
• 摩尔折射率: 102.1428 cm^3
• 极化性: 39.442097 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