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

• ChemBase编号: 218178
• 分子式: C29H31N3O7
• 平均质量: 533.57234
• 单一同位素质量: 533.21620035
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)NCC(=O)NCC(=O)NC2CC2)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1)NCC(=O)NCC(=O)NC1CC1
• InChI: InChI=1S/C29H31N3O7/c1-29(2)11-10-19-21(39-29)13-22(27-20(12-26(36)38-28(19)27)17-6-4-3-5-7-17)37-16-25(35)31-14-23(33)30-15-24(34)32-18-8-9-18/h3-7,12-13,18H,8-11,14-16H2,1-2H3,(H,30,33)(H,31,35)(H,32,34)
• InChIKey: CWOYAXKUHHOVDK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274088
• PubChem CID: 16408156

理论计算性质

• Acid pKa: 11.706604
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.232539
• LogD (pH = 7.4): 1.2325203
• Log P: 1.2325393
• 摩尔折射率: 150.617 cm^3
• 极化性: 54.56988 Å^3
• 极化表面积: 132.06 Å^2
• 可自由旋转的化学键: 9
• 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