6-(2-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-3,5,9-trimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase编号: 219473
• 分子式: C22H21N3O4
• 平均质量: 391.41984
• 单一同位素质量: 391.15320617
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1Cc3c(nc[nH]3)CC1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]cn2)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C22H21N3O4/c1-11-9-28-20-13(3)21-15(6-14(11)20)12(2)16(22(27)29-21)7-19(26)25-5-4-17-18(8-25)24-10-23-17/h6,9-10H,4-5,7-8H2,1-3H3,(H,23,24)
• InChIKey: YXIWSLWZMJLQLW-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)-3,5,9-trimethyl-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)-3,5,9-trimethylfuro[3,2-g]chromen-7-one

登记号

• PubChem SID: 164275383
• PubChem CID: 16409380

理论计算性质

• Acid pKa: 12.306589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4073118
• LogD (pH = 7.4): 2.000862
• Log P: 2.0247235
• 摩尔折射率: 107.1699 cm^3
• 极化性: 41.540184 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