2-[2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]benzamide

• ChemBase编号: 214051
• 分子式: C25H26N2O6
• 平均质量: 450.48374
• 单一同位素质量: 450.17908656
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)Nc2c(C(=O)N)cccc2)OC(CC1)(C)C
• Canonical SMILES: O=C(Nc1ccccc1C(=O)N)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C25H26N2O6/c1-13-14(2)24(30)32-22-16-9-10-25(3,4)33-18(16)11-19(21(13)22)31-12-20(28)27-17-8-6-5-7-15(17)23(26)29/h5-8,11H,9-10,12H2,1-4H3,(H2,26,29)(H,27,28)
• InChIKey: MXYKQTNIBHKBDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]benzamide
• IUPAC传统名: 2-[2-({3,4,8,8-tetramethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]benzamide

登记号

• PubChem SID: 164269961
• PubChem CID: 4869372

理论计算性质

• Acid pKa: 11.72267
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7574964
• LogD (pH = 7.4): 3.757477
• Log P: 3.7574966
• 摩尔折射率: 123.522 cm^3
• 极化性: 46.479725 Å^3
• 极化表面积: 116.95 Å^2
• 可自由旋转的化学键: 5
• 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