2-{2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]acetamido}hexanoic acid

• ChemBase编号: 193453
• 分子式: C23H28N2O7
• 平均质量: 444.47762
• 单一同位素质量: 444.18965125
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NCC(=O)NC(C(=O)O)CCCC)cc3)CCCC2
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)CNC(=O)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C23H28N2O7/c1-2-3-8-18(22(28)29)25-20(26)12-24-21(27)13-31-14-9-10-16-15-6-4-5-7-17(15)23(30)32-19(16)11-14/h9-11,18H,2-8,12-13H2,1H3,(H,24,27)(H,25,26)(H,28,29)
• InChIKey: SQXKNHOEEMBZKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]acetamido}hexanoic acid
• IUPAC传统名: 2-{2-[2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]acetamido}hexanoic acid

登记号

• PubChem SID: 164249363
• PubChem CID: 3831271

理论计算性质

• Acid pKa: 3.6835546
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.179192
• LogD (pH = 7.4): -1.3181472
• Log P: 1.9938856
• 摩尔折射率: 113.9622 cm^3
• 极化性: 44.452427 Å^3
• 极化表面积: 131.03 Å^2
• 可自由旋转的化学键: 10
• 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