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

• ChemBase编号: 213785
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: c12c(c(cc(=O)o2)CCC)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCCn1cncc1
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)NCCCn1cncc1)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C25H31N3O5/c1-4-6-17-13-22(30)32-24-18-7-8-25(2,3)33-19(18)14-20(23(17)24)31-15-21(29)27-9-5-11-28-12-10-26-16-28/h10,12-14,16H,4-9,11,15H2,1-3H3,(H,27,29)
• InChIKey: GQJAOXUTBHOMQE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269695
• PubChem CID: 4868928

理论计算性质

• Acid pKa: 14.822162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1669252
• LogD (pH = 7.4): 2.631096
• Log P: 2.6997614
• 摩尔折射率: 124.536 cm^3
• 极化性: 47.825714 Å^3
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 9
• 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