N-[2-(1H-imidazol-4-yl)ethyl]-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase编号: 218708
• 分子式: C22H25N3O5
• 平均质量: 411.451
• 单一同位素质量: 411.17942092
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)NCCc1c[nH]cn1
• InChI: InChI=1S/C22H25N3O5/c1-13-8-19(27)29-21-15-4-6-22(2,3)30-16(15)9-17(20(13)21)28-11-18(26)24-7-5-14-10-23-12-25-14/h8-10,12H,4-7,11H2,1-3H3,(H,23,25)(H,24,26)
• InChIKey: NMJQQZYVKHDANS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

登记号

• PubChem SID: 164274618
• PubChem CID: 16408660

理论计算性质

• Acid pKa: 13.090049
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9791251
• LogD (pH = 7.4): 1.7161982
• Log P: 1.7682251
• 摩尔折射率: 110.2727 cm^3
• 极化性: 42.318584 Å^3
• 极化表面积: 102.54 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