N-[2-(1H-imidazol-4-yl)ethyl]-2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 220821
• 分子式: C27H25N3O4
• 平均质量: 455.5051
• 单一同位素质量: 455.1845063
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCc1nc[nH]c1)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C27H25N3O4/c1-15-20-11-22-24(18-7-5-4-6-8-18)17(3)33-26(22)16(2)25(20)34-27(32)21(15)12-23(31)29-10-9-19-13-28-14-30-19/h4-8,11,13-14H,9-10,12H2,1-3H3,(H,28,30)(H,29,31)
• InChIKey: LOVKFDYSIHKSQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164276731
• PubChem CID: 24281031

理论计算性质

• Acid pKa: 13.0910635
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6740842
• LogD (pH = 7.4): 3.4111574
• Log P: 3.4631844
• 摩尔折射率: 129.0858 cm^3
• 极化性: 51.38793 Å^3
• 极化表面积: 97.22 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