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

• ChemBase编号: 217850
• 分子式: C25H21N3O4
• 平均质量: 427.45194
• 单一同位素质量: 427.15320617
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C25H21N3O4/c1-15-18-9-20-21(16-5-3-2-4-6-16)13-31-22(20)11-23(18)32-25(30)19(15)10-24(29)27-8-7-17-12-26-14-28-17/h2-6,9,11-14H,7-8,10H2,1H3,(H,26,28)(H,27,29)
• InChIKey: SGLVYYQSLGCDOQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273760
• PubChem CID: 16407841

理论计算性质

• Acid pKa: 13.090925
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9611015
• LogD (pH = 7.4): 2.6981747
• Log P: 2.7502015
• 摩尔折射率: 118.8949 cm^3
• 极化性: 47.858 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