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

• ChemBase编号: 214581
• 分子式: C25H25NO5
• 平均质量: 419.4697
• 单一同位素质量: 419.17327291
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)NC2CC2)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(NC1CC1)COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C25H25NO5/c1-25(2)11-10-17-19(31-25)13-20(29-14-21(27)26-16-8-9-16)23-18(12-22(28)30-24(17)23)15-6-4-3-5-7-15/h3-7,12-13,16H,8-11,14H2,1-2H3,(H,26,27)
• InChIKey: HQKLVEKPRIFOCO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270491
• PubChem CID: 4967865

理论计算性质

• Acid pKa: 14.613002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.443106
• LogD (pH = 7.4): 3.4431057
• Log P: 3.443106
• 摩尔折射率: 125.01 cm^3
• 极化性: 44.73138 Å^3
• 极化表面积: 73.86 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