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

• ChemBase编号: 214337
• 分子式: C23H31NO6
• 平均质量: 417.49534
• 单一同位素质量: 417.21513772
• SMILES: c12c(c(cc(=O)o2)CCCC)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCCO
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OCC(=O)NCCCO)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C23H31NO6/c1-4-5-7-15-12-20(27)29-22-16-8-9-23(2,3)30-17(16)13-18(21(15)22)28-14-19(26)24-10-6-11-25/h12-13,25H,4-11,14H2,1-3H3,(H,24,26)
• InChIKey: JCTDXHHWBVKGMJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270247
• PubChem CID: 4869852

理论计算性质

• Acid pKa: 14.756566
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.547301
• LogD (pH = 7.4): 2.547301
• Log P: 2.547301
• 摩尔折射率: 113.4888 cm^3
• 极化性: 43.885612 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 9
• 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