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

• ChemBase编号: 219032
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N1Cc2c(nc[nH]2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]cn2)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C23H25N3O4/c1-13-15-8-14-4-6-23(2,3)30-19(14)10-20(15)29-22(28)16(13)9-21(27)26-7-5-17-18(11-26)25-12-24-17/h8,10,12H,4-7,9,11H2,1-3H3,(H,24,25)
• InChIKey: RSUBVBCBSXKOEC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274942
• PubChem CID: 16408959

理论计算性质

• Acid pKa: 12.306655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2452832
• LogD (pH = 7.4): 1.8388332
• Log P: 1.8626949
• 摩尔折射率: 111.6772 cm^3
• 极化性: 42.72723 Å^3
• 极化表面积: 84.52 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: Rare Derivatives of Natural Compounds