5-(2-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethoxy)-4,8,8-trimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one

• ChemBase编号: 218041
• 分子式: C23H25N3O5
• 平均质量: 423.4617
• 单一同位素质量: 423.17942092
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N1Cc2c(nc[nH]2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]cn2)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C23H25N3O5/c1-13-8-20(28)30-22-14-4-6-23(2,3)31-17(14)9-18(21(13)22)29-11-19(27)26-7-5-15-16(10-26)25-12-24-15/h8-9,12H,4-7,10-11H2,1-3H3,(H,24,25)
• InChIKey: UTPZCMLVVJIVCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethoxy)-4,8,8-trimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one
• IUPAC传统名: 5-(2-{3H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethoxy)-4,8,8-trimethyl-9H,10H-pyrano[2,3-h]chromen-2-one

登记号

• PubChem SID: 164273951
• PubChem CID: 16408023

理论计算性质

• Acid pKa: 12.308386
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0457236
• LogD (pH = 7.4): 1.6392685
• Log P: 1.6631296
• 摩尔折射率: 113.6015 cm^3
• 极化性: 43.43098 Å^3
• 极化表面积: 93.75 Å^2
• 可自由旋转的化学键: 3
• 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