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

• ChemBase编号: 199045
• 分子式: C18H17NO6
• 平均质量: 343.33068
• 单一同位素质量: 343.10558727
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=O)O)C)cc1c(c2C)occ1C
• Canonical SMILES: Cc1c(CC(=O)NCC(=O)O)c(=O)oc2c1cc1c(C)coc1c2C
• InChI: InChI=1S/C18H17NO6/c1-8-7-24-16-10(3)17-12(4-11(8)16)9(2)13(18(23)25-17)5-14(20)19-6-15(21)22/h4,7H,5-6H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: XFEPVZQIGFDFCU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254955
• PubChem CID: 907955

理论计算性质

• Acid pKa: 3.2955918
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.50372493
• LogD (pH = 7.4): -1.7437164
• Log P: 1.6833146
• 摩尔折射率: 88.1811 cm^3
• 极化性: 34.574528 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