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

• ChemBase编号: 200264
• 分子式: C27H27NO6
• 平均质量: 461.50638
• 单一同位素质量: 461.18383759
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)O)CCCC)C)cc1c(c2C)occ1c1ccccc1
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccccc1
• InChI: InChI=1S/C27H27NO6/c1-4-5-11-22(26(30)31)28-23(29)13-19-15(2)18-12-20-21(17-9-7-6-8-10-17)14-33-24(20)16(3)25(18)34-27(19)32/h6-10,12,14,22H,4-5,11,13H2,1-3H3,(H,28,29)(H,30,31)
• InChIKey: HQSHRBUJRYTZHG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256174
• PubChem CID: 3616172

理论计算性质

• Acid pKa: 3.562791
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8663077
• LogD (pH = 7.4): 1.4418769
• Log P: 4.7975426
• 摩尔折射率: 126.496 cm^3
• 极化性: 51.080845 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 8
• 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