4-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoic acid

• ChemBase编号: 199416
• 分子式: C21H23NO6
• 平均质量: 385.41042
• 单一同位素质量: 385.15253746
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCC(=O)O)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCCCC(=O)O
• InChI: InChI=1S/C21H23NO6/c1-10-13(4)27-19-12(3)20-15(8-14(10)19)11(2)16(21(26)28-20)9-17(23)22-7-5-6-18(24)25/h8H,5-7,9H2,1-4H3,(H,22,23)(H,24,25)
• InChIKey: UTFJZDJVDXVUKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoic acid
• IUPAC传统名: 4-(2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)butanoic acid

登记号

• PubChem SID: 164255326
• PubChem CID: 1755344

理论计算性质

• Acid pKa: 3.8174355
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.72318983
• LogD (pH = 7.4): -0.8457401
• Log P: 2.4085498
• 摩尔折射率: 102.7852 cm^3
• 极化性: 40.00141 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