N-butyl-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamide

• ChemBase编号: 217199
• 分子式: C17H23NO5
• 平均质量: 321.36822
• 单一同位素质量: 321.15762284
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NCCCC)(C)C
• Canonical SMILES: CCCCNC(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C17H23NO5/c1-4-5-6-18-15(21)10-22-11-7-12(19)16-13(20)9-17(2,3)23-14(16)8-11/h7-8,19H,4-6,9-10H2,1-3H3,(H,18,21)
• InChIKey: YGGRWZLMHXLQIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamide
• IUPAC传统名: N-butyl-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetamide

登记号

• PubChem SID: 164273109
• PubChem CID: 8016601

理论计算性质

• Acid pKa: 9.876401
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4160767
• LogD (pH = 7.4): 2.4146588
• Log P: 2.4160948
• 摩尔折射率: 85.2425 cm^3
• 极化性: 33.117035 Å^3
• 极化表面积: 84.86 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