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

• ChemBase编号: 220156
• 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)CCC(=O)NCCC(=O)O
• Canonical SMILES: O=C(NCCC(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C21H25NO6/c1-12-14(4-5-18(23)22-9-7-19(24)25)20(26)27-17-11-16-13(10-15(12)17)6-8-21(2,3)28-16/h10-11H,4-9H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: YAKSZKJQYJZKGJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276066
• PubChem CID: 17571995

理论计算性质

• Acid pKa: 3.8330941
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.53260946
• LogD (pH = 7.4): -1.044013
• Log P: 2.2028673
• 摩尔折射率: 101.9888 cm^3
• 极化性: 39.442192 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