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

• ChemBase编号: 218231
• 分子式: C30H30N2O5
• 平均质量: 498.5696
• 单一同位素质量: 498.21547207
• SMILES: c1(c2c(oc(=O)c1Cc1ccccc1)c1c(cc2OCC(=O)Nc2nccc(c2)C)OC(CC1)(C)C)C
• Canonical SMILES: O=C(Nc1nccc(c1)C)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)Cc1ccccc1
• InChI: InChI=1S/C30H30N2O5/c1-18-11-13-31-25(14-18)32-26(33)17-35-24-16-23-21(10-12-30(3,4)37-23)28-27(24)19(2)22(29(34)36-28)15-20-8-6-5-7-9-20/h5-9,11,13-14,16H,10,12,15,17H2,1-4H3,(H,31,32,33)
• InChIKey: KIDWYDKICKVXFR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274141
• PubChem CID: 16408206

理论计算性质

• Acid pKa: 11.581291
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.6508627
• LogD (pH = 7.4): 5.7243743
• Log P: 5.7254353
• 摩尔折射率: 142.3374 cm^3
• 极化性: 54.07202 Å^3
• 极化表面积: 86.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds