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

• ChemBase编号: 214738
• 分子式: C25H28N2O5
• 平均质量: 436.50022
• 单一同位素质量: 436.19982201
• SMILES: c12c(c(cc(=O)o2)CCC)c(cc2c1CCC(O2)(C)C)OCC(=O)NCc1cnccc1
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)NCc1cccnc1)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C25H28N2O5/c1-4-6-17-11-22(29)31-24-18-8-9-25(2,3)32-19(18)12-20(23(17)24)30-15-21(28)27-14-16-7-5-10-26-13-16/h5,7,10-13H,4,6,8-9,14-15H2,1-3H3,(H,27,28)
• InChIKey: IVVXTWDRFSROOK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270648
• PubChem CID: 4968140

理论计算性质

• Acid pKa: 13.721506
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1671374
• LogD (pH = 7.4): 3.2386615
• Log P: 3.2396753
• 摩尔折射率: 120.1858 cm^3
• 极化性: 46.414272 Å^3
• 极化表面积: 86.75 Å^2
• 可自由旋转的化学键: 7
• 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