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

• ChemBase编号: 226379
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: c1(c(n(nc1C)C)C)CNC(=O)COc1cc2c(C(=O)CC(O2)(C)C)c(c1)O
• Canonical SMILES: O=C(NCc1c(C)nn(c1C)C)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C20H25N3O5/c1-11-14(12(2)23(5)22-11)9-21-18(26)10-27-13-6-15(24)19-16(25)8-20(3,4)28-17(19)7-13/h6-7,24H,8-10H2,1-5H3,(H,21,26)
• InChIKey: MMNZDCJDEBMESN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282289
• PubChem CID: 71692320

理论计算性质

• Acid pKa: 9.876292
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5733637
• LogD (pH = 7.4): 1.5739979
• Log P: 1.5754603
• 摩尔折射率: 114.6261 cm^3
• 极化性: 39.29954 Å^3
• 极化表面积: 102.68 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