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

• ChemBase编号: 200066
• 分子式: C23H27NO6
• 平均质量: 413.46358
• 单一同位素质量: 413.18383759
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)O)CCCC)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C23H27NO6/c1-6-7-8-18(22(26)27)24-19(25)10-17-12(3)16-9-15-11(2)14(5)29-20(15)13(4)21(16)30-23(17)28/h9,18H,6-8,10H2,1-5H3,(H,24,25)(H,26,27)
• InChIKey: PFWOPTMGKWBPBJ-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)hexanoic acid
• IUPAC传统名: 2-(2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)hexanoic acid

登记号

• PubChem SID: 164255976
• PubChem CID: 3805778

理论计算性质

• Acid pKa: 3.5704904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9394841
• LogD (pH = 7.4): 0.5101879
• Log P: 3.8632998
• 摩尔折射率: 111.5507 cm^3
• 极化性: 43.674427 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 7
• 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