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

• ChemBase编号: 219430
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CCC(=O)N1Cc2c(nc[nH]2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]cn2)CCc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C24H27N3O4/c1-14-16(4-5-22(28)27-9-7-18-19(12-27)26-13-25-18)23(29)30-21-11-20-15(10-17(14)21)6-8-24(2,3)31-20/h10-11,13H,4-9,12H2,1-3H3,(H,25,26)
• InChIKey: QWRALOFBFXGTQU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275340
• PubChem CID: 16409336

理论计算性质

• Acid pKa: 12.308445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6898507
• LogD (pH = 7.4): 2.283402
• Log P: 2.3072636
• 摩尔折射率: 116.2782 cm^3
• 极化性: 44.564514 Å^3
• 极化表面积: 84.52 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