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

• ChemBase编号: 216372
• 分子式: C21H23NO6
• 平均质量: 385.41042
• 单一同位素质量: 385.15253746
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NC(C(=O)O)CCC)C)c(co3)C)C
• Canonical SMILES: CCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C21H23NO6/c1-5-6-14(20(24)25)22-16(23)8-13-12(4)18-15(28-21(13)26)7-10(2)17-11(3)9-27-19(17)18/h7,9,14H,5-6,8H2,1-4H3,(H,22,23)(H,24,25)
• InChIKey: NRXRPHOHVOUGIM-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)pentanoic acid
• IUPAC传统名: 2-(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)pentanoic acid

登记号

• PubChem SID: 164272282
• PubChem CID: 16406737

理论计算性质

• Acid pKa: 4.11629
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8209639
• LogD (pH = 7.4): 0.1305419
• Log P: 3.2191699
• 摩尔折射率: 101.8 cm^3
• 极化性: 40.078453 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