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

• ChemBase编号: 200119
• 分子式: C19H19NO6
• 平均质量: 357.35726
• 单一同位素质量: 357.12123733
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCC(=O)O)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NCCC(=O)O
• InChI: InChI=1S/C19H19NO6/c1-9-8-25-17-11(3)18-13(6-12(9)17)10(2)14(19(24)26-18)7-15(21)20-5-4-16(22)23/h6,8H,4-5,7H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: VFLFJMWKFCJVGJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256029
• PubChem CID: 1805091

理论计算性质

• Acid pKa: 3.7332382
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.15363263
• LogD (pH = 7.4): -1.3714486
• Log P: 1.9203273
• 摩尔折射率: 92.8805 cm^3
• 极化性: 36.40791 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 5
• 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