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

• ChemBase编号: 218872
• 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)CCC(=O)NCCc1nc[nH]c1)C)cc1c(c2C)occ1c1ccccc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccccc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C27H25N3O4/c1-16-20(8-9-24(31)29-11-10-19-13-28-15-30-19)27(32)34-26-17(2)25-22(12-21(16)26)23(14-33-25)18-6-4-3-5-7-18/h3-7,12-15H,8-11H2,1-2H3,(H,28,30)(H,29,31)
• InChIKey: YMEFQIWAPIQSCA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274782
• PubChem CID: 16408816

理论计算性质

• Acid pKa: 13.099167
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.919091
• LogD (pH = 7.4): 3.6561646
• Log P: 3.7081916
• 摩尔折射率: 128.5371 cm^3
• 极化性: 51.46884 Å^3
• 极化表面积: 97.22 Å^2
• 可自由旋转的化学键: 7
• 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