10a-[(E)-2-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}ethenyl]-8,10,10-trimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

• ChemBase编号: 208326
• 分子式: C27H32N2O3
• 平均质量: 432.55458
• 单一同位素质量: 432.24129289
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1cc(c(OCC(=C)C)cc1)OC
• Canonical SMILES: COc1cc(/C=C/C23NC(=O)CCN2c2c(C3(C)C)cc(cc2)C)ccc1OCC(=C)C
• InChI: InChI=1S/C27H32N2O3/c1-18(2)17-32-23-10-8-20(16-24(23)31-6)11-13-27-26(4,5)21-15-19(3)7-9-22(21)29(27)14-12-25(30)28-27/h7-11,13,15-16H,1,12,14,17H2,2-6H3,(H,28,30)/b13-11+
• InChIKey: FTQXATWVZGELIV-ACCUITESSA-N

名称和登记号

名称

• IUPAC标准名: 10a-[(E)-2-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}ethenyl]-8,10,10-trimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one
• IUPAC传统名: 10a-[(E)-2-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}ethenyl]-8,10,10-trimethyl-1H,3H,4H-pyrimido[1,2-a]indol-2-one

登记号

• PubChem SID: 164264236
• PubChem CID: 6216596

理论计算性质

• Acid pKa: 10.965413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.8916187
• LogD (pH = 7.4): 5.8915157
• Log P: 5.89162
• 摩尔折射率: 129.3885 cm^3
• 极化性: 49.306053 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds