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

• ChemBase编号: 214487
• 分子式: C22H29NO5
• 平均质量: 387.46936
• 单一同位素质量: 387.20457303
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NC(CC)C)OC(CC1)(C)C
• Canonical SMILES: CCC(NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)C
• InChI: InChI=1S/C22H29NO5/c1-7-12(2)23-18(24)11-26-17-10-16-15(8-9-22(5,6)28-16)20-19(17)13(3)14(4)21(25)27-20/h10,12H,7-9,11H2,1-6H3,(H,23,24)
• InChIKey: FKFJDZLCTABVJC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270397
• PubChem CID: 4967680

理论计算性质

• Acid pKa: 14.811511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5351932
• LogD (pH = 7.4): 3.5351932
• Log P: 3.5351932
• 摩尔折射率: 106.5766 cm^3
• 极化性: 41.40677 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 5
• 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