N-[(3-methoxyphenyl)methyl]-2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase编号: 214447
• 分子式: C26H29NO6
• 平均质量: 451.51156
• 单一同位素质量: 451.19948765
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NCc2cc(OC)ccc2)OC(CC1)(C)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C26H29NO6/c1-15-16(2)25(29)32-24-19-9-10-26(3,4)33-20(19)12-21(23(15)24)31-14-22(28)27-13-17-7-6-8-18(11-17)30-5/h6-8,11-12H,9-10,13-14H2,1-5H3,(H,27,28)
• InChIKey: GBCJVFNNVWATDV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270357
• PubChem CID: 4967590

理论计算性质

• 质子供体: 1
• LogD (pH = 5.5): 3.8060896
• LogD (pH = 7.4): 3.8060896
• Log P: 3.8060896
• 摩尔折射率: 123.961 cm^3
• 极化性: 47.98991 Å^3
• 极化表面积: 83.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.88912
• 质子受体: 5

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds