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

• ChemBase编号: 219959
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c12c(C(=O)CC(O1)(C)C)ccc(c2)OCC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(COc1ccc2c(c1)OC(CC2=O)(C)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C18H21N3O4/c1-18(2)8-15(22)14-4-3-13(7-16(14)25-18)24-10-17(23)20-6-5-12-9-19-11-21-12/h3-4,7,9,11H,5-6,8,10H2,1-2H3,(H,19,21)(H,20,23)
• InChIKey: KWDWLKHSFUGCRP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275869
• PubChem CID: 17571825

理论计算性质

• Acid pKa: 13.08488
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.11885121
• LogD (pH = 7.4): 0.6182219
• Log P: 0.67024875
• 摩尔折射率: 91.1326 cm^3
• 极化性: 35.231533 Å^3
• 极化表面积: 93.31 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