methyl 4-[(E)-2-{10,10-dimethyl-2-oxo-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-10a-yl}ethenyl]benzoate

• ChemBase编号: 206129
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: C12(N(c3c(C1(C)C)cccc3)CCC(=O)N2)/C=C/c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C23H24N2O3/c1-22(2)18-6-4-5-7-19(18)25-15-13-20(26)24-23(22,25)14-12-16-8-10-17(11-9-16)21(27)28-3/h4-12,14H,13,15H2,1-3H3,(H,24,26)/b14-12+
• InChIKey: WOINFXSCELYFEA-WYMLVPIESA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(E)-2-{10,10-dimethyl-2-oxo-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-10a-yl}ethenyl]benzoate
• IUPAC传统名: methyl 4-[(E)-2-{10,10-dimethyl-2-oxo-1H,3H,4H-pyrimido[1,2-a]indol-10a-yl}ethenyl]benzoate

登记号

• PubChem SID: 164262039
• PubChem CID: 5885146

理论计算性质

• Acid pKa: 10.786706
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.722405
• LogD (pH = 7.4): 4.7222495
• Log P: 4.7224073
• 摩尔折射率: 110.0015 cm^3
• 极化性: 41.63281 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 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