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

• ChemBase编号: 218043
• 分子式: C24H26N2O5
• 平均质量: 422.47364
• 单一同位素质量: 422.18417194
• SMILES: c12c(c(cc(=O)o2)CCC)c(cc2c1CCC(O2)(C)C)OCC(=O)Nc1cnccc1
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)Nc1cccnc1)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C24H26N2O5/c1-4-6-15-11-21(28)30-23-17-8-9-24(2,3)31-18(17)12-19(22(15)23)29-14-20(27)26-16-7-5-10-25-13-16/h5,7,10-13H,4,6,8-9,14H2,1-3H3,(H,26,27)
• InChIKey: APPOEJGVILHDQD-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-yl)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-yl)acetamide

登记号

• PubChem SID: 164273953
• PubChem CID: 16408025

理论计算性质

• Acid pKa: 11.7638
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.504756
• LogD (pH = 7.4): 3.5323856
• Log P: 3.5327706
• 摩尔折射率: 117.1316 cm^3
• 极化性: 44.568993 Å^3
• 极化表面积: 86.75 Å^2
• 可自由旋转的化学键: 6
• 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