3-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid

• ChemBase编号: 201416
• 分子式: C20H21NO6
• 平均质量: 371.38384
• 单一同位素质量: 371.1368874
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCC(=O)O)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NCCC(=O)O
• InChI: InChI=1S/C20H21NO6/c1-10-9-26-18-12(3)19-15(8-14(10)18)11(2)13(20(25)27-19)4-5-16(22)21-7-6-17(23)24/h8-9H,4-7H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: JAQGBORMWNSUTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid
• IUPAC传统名: 3-(3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)propanoic acid

登记号

• PubChem SID: 164257326
• PubChem CID: 1759852

理论计算性质

• Acid pKa: 3.800328
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6629965
• LogD (pH = 7.4): -0.89734566
• Log P: 2.364896
• 摩尔折射率: 97.4815 cm^3
• 极化性: 38.242477 Å^3
• 极化表面积: 105.84 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