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

• ChemBase编号: 213738
• 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)CC(=O)NCCCn1cncc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NCCCn1cncc1
• InChI: InChI=1S/C26H23N3O4/c1-17-19-12-21-22(18-6-3-2-4-7-18)15-32-23(21)14-24(19)33-26(31)20(17)13-25(30)28-8-5-10-29-11-9-27-16-29/h2-4,6-7,9,11-12,14-16H,5,8,10,13H2,1H3,(H,28,30)
• InChIKey: ULRCZWZWBBOJGV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269648
• PubChem CID: 4868847

理论计算性质

• Acid pKa: 14.720587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2597642
• LogD (pH = 7.4): 2.7239351
• Log P: 2.7926004
• 摩尔折射率: 123.9562 cm^3
• 极化性: 49.70308 Å^3
• 极化表面积: 86.36 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