6-(3-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-oxopropyl)-5-methyl-3-phenyl-7H-furo[3,2-g]chromen-7-one

• ChemBase编号: 219577
• 分子式: C27H23N3O4
• 平均质量: 453.48922
• 单一同位素质量: 453.16885623
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)N1Cc2c(nc[nH]2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]cn2)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C27H23N3O4/c1-16-18(7-8-26(31)30-10-9-22-23(13-30)29-15-28-22)27(32)34-25-12-24-20(11-19(16)25)21(14-33-24)17-5-3-2-4-6-17/h2-6,11-12,14-15H,7-10,13H2,1H3,(H,28,29)
• InChIKey: UHYDAPZUWSUILJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-oxopropyl)-5-methyl-3-phenyl-7H-furo[3,2-g]chromen-7-one
• IUPAC传统名: 6-(3-{3H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-oxopropyl)-5-methyl-3-phenylfuro[3,2-g]chromen-7-one

登记号

• PubChem SID: 164275487
• PubChem CID: 16409477

理论计算性质

• Acid pKa: 12.308445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.472262
• LogD (pH = 7.4): 3.065813
• Log P: 3.0896747
• 摩尔折射率: 126.8247 cm^3
• 极化性: 50.80944 Å^3
• 极化表面积: 88.43 Å^2
• 可自由旋转的化学键: 4
• 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