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

• ChemBase编号: 219688
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N1Cc2c(nc[nH]2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]cn2)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C21H19N3O4/c1-11-9-27-18-7-19-14(5-13(11)18)12(2)15(21(26)28-19)6-20(25)24-4-3-16-17(8-24)23-10-22-16/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,22,23)
• InChIKey: NFKKMLMENFVSJN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275598
• PubChem CID: 16409579

理论计算性质

• Acid pKa: 12.306595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.89389044
• LogD (pH = 7.4): 1.4874405
• Log P: 1.5113021
• 摩尔折射率: 102.1287 cm^3
• 极化性: 39.776012 Å^3
• 极化表面积: 88.43 Å^2
• 可自由旋转的化学键: 2
• 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