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

• ChemBase编号: 214623
• 分子式: C22H29NO6
• 平均质量: 403.46876
• 单一同位素质量: 403.19948765
• SMILES: c12c(c(cc(=O)o2)CCC)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCCO
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)NCCCO)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C22H29NO6/c1-4-6-14-11-19(26)28-21-15-7-8-22(2,3)29-16(15)12-17(20(14)21)27-13-18(25)23-9-5-10-24/h11-12,24H,4-10,13H2,1-3H3,(H,23,25)
• InChIKey: XJVXFKMKHLZHPG-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-(3-hydroxypropyl)acetamide
• IUPAC传统名: 2-({8,8-dimethyl-2-oxo-4-propyl-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-(3-hydroxypropyl)acetamide

登记号

• PubChem SID: 164270533
• PubChem CID: 4967946

理论计算性质

• Acid pKa: 14.814381
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1027324
• LogD (pH = 7.4): 2.1027324
• Log P: 2.1027324
• 摩尔折射率: 108.8878 cm^3
• 极化性: 42.05047 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 8
• 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