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

• ChemBase编号: 217645
• 分子式: C26H23N3O4
• 平均质量: 441.47852
• 单一同位素质量: 441.16885623
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C26H23N3O4/c1-16-19(7-8-25(30)28-10-9-18-13-27-15-29-18)26(31)33-24-12-23-21(11-20(16)24)22(14-32-23)17-5-3-2-4-6-17/h2-6,11-15H,7-10H2,1H3,(H,27,29)(H,28,30)
• InChIKey: OVYVAFFIMSUHTQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273555
• PubChem CID: 16407643

理论计算性质

• Acid pKa: 13.09866
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4056697
• LogD (pH = 7.4): 3.1427433
• Log P: 3.19477
• 摩尔折射率: 123.4959 cm^3
• 极化性: 49.70252 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