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

• ChemBase编号: 213847
• 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)NCc1ncccc1
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)NCc1ccccn1)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C25H28N2O5/c1-4-7-16-12-22(29)31-24-18-9-10-25(2,3)32-19(18)13-20(23(16)24)30-15-21(28)27-14-17-8-5-6-11-26-17/h5-6,8,11-13H,4,7,9-10,14-15H2,1-3H3,(H,27,28)
• InChIKey: MJAUXSBPRZFFSF-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-2-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-2-ylmethyl)acetamide

登记号

• PubChem SID: 164269757
• PubChem CID: 4869028

理论计算性质

• Acid pKa: 12.919286
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3031662
• LogD (pH = 7.4): 3.3209147
• Log P: 3.3211472
• 摩尔折射率: 119.6636 cm^3
• 极化性: 46.415104 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