4,8,8-trimethyl-5-(2-oxo-2-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}ethoxy)-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one

• ChemBase编号: 217819
• 分子式: C28H33N3O5
• 平均质量: 491.57872
• 单一同位素质量: 491.24202117
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N1CCN(CC1)CCc1ccncc1
• Canonical SMILES: O=C(N1CCN(CC1)CCc1ccncc1)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C28H33N3O5/c1-19-16-25(33)35-27-21-4-8-28(2,3)36-22(21)17-23(26(19)27)34-18-24(32)31-14-12-30(13-15-31)11-7-20-5-9-29-10-6-20/h5-6,9-10,16-17H,4,7-8,11-15,18H2,1-3H3
• InChIKey: HSRBPSFJJLEVMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,8,8-trimethyl-5-(2-oxo-2-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}ethoxy)-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one
• IUPAC传统名: 4,8,8-trimethyl-5-(2-oxo-2-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}ethoxy)-9H,10H-pyrano[2,3-h]chromen-2-one

登记号

• PubChem SID: 164273729
• PubChem CID: 16407812

理论计算性质

• Acid pKa: 16.56193
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2906519
• LogD (pH = 7.4): 2.603847
• Log P: 2.7099948
• 摩尔折射率: 136.6856 cm^3
• 极化性: 52.660522 Å^3
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 6
• 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