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

• ChemBase编号: 217887
• 分子式: C29H34N2O6
• 平均质量: 506.59006
• 单一同位素质量: 506.24168682
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)N[C@@H](C(=O)NC(C)C)c2ccccc2)OC(CC1)(C)C
• Canonical SMILES: CC(NC(=O)[C@@H](c1ccccc1)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)C
• InChI: InChI=1S/C29H34N2O6/c1-16(2)30-27(33)25(19-10-8-7-9-11-19)31-23(32)15-35-22-14-21-20(12-13-29(5,6)37-21)26-24(22)17(3)18(4)28(34)36-26/h7-11,14,16,25H,12-13,15H2,1-6H3,(H,30,33)(H,31,32)/t25-/m1/s1
• InChIKey: CWKQLXDVQSACAF-RUZDIDTESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273797
• PubChem CID: 16407876

理论计算性质

• Acid pKa: 11.79348
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8438168
• LogD (pH = 7.4): 3.8438015
• Log P: 3.843817
• 摩尔折射率: 139.214 cm^3
• 极化性: 54.047485 Å^3
• 极化表面积: 102.96 Å^2
• 可自由旋转的化学键: 7
• 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