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

• ChemBase编号: 199799
• 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)NCC(=O)O)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCC(=O)O
• InChI: InChI=1S/C19H19NO6/c1-8-11(4)25-17-10(3)18-13(5-12(8)17)9(2)14(19(24)26-18)6-15(21)20-7-16(22)23/h5H,6-7H2,1-4H3,(H,20,21)(H,22,23)
• InChIKey: QYJARQFKOQRXED-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255709
• PubChem CID: 1756267

理论计算性质

• Acid pKa: 3.299211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.30073103
• LogD (pH = 7.4): -1.5433924
• Log P: 1.8828759
• 摩尔折射率: 93.3308 cm^3
• 极化性: 36.331985 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 4
• 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