2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)acetic acid

• ChemBase编号: 216326
• 分子式: C18H17NO6
• 平均质量: 343.33068
• 单一同位素质量: 343.10558727
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NCC(=O)O)C)c(co3)C)C
• Canonical SMILES: OC(=O)CNC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C18H17NO6/c1-8-4-12-16(17-15(8)9(2)7-24-17)10(3)11(18(23)25-12)5-13(20)19-6-14(21)22/h4,7H,5-6H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: WSXWKNISHNSWCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)acetic acid
• IUPAC传统名: (2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)acetic acid

登记号

• PubChem SID: 164272236
• PubChem CID: 8016022

理论计算性质

• Acid pKa: 3.9227145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.09950488
• LogD (pH = 7.4): -1.5183932
• Log P: 1.6833146
• 摩尔折射率: 88.1811 cm^3
• 极化性: 34.575085 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