10a-[(E)-2-[2-(hexyloxy)phenyl]ethenyl]-8,10,10-trimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

• ChemBase编号: 208147
• 分子式: C28H36N2O2
• 平均质量: 432.59764
• 单一同位素质量: 432.2776784
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1c(OCCCCCC)cccc1
• Canonical SMILES: CCCCCCOc1ccccc1/C=C/C12NC(=O)CCN1c1c(C2(C)C)cc(cc1)C
• InChI: InChI=1S/C28H36N2O2/c1-5-6-7-10-19-32-25-12-9-8-11-22(25)15-17-28-27(3,4)23-20-21(2)13-14-24(23)30(28)18-16-26(31)29-28/h8-9,11-15,17,20H,5-7,10,16,18-19H2,1-4H3,(H,29,31)/b17-15+
• InChIKey: PLCOJLWQCNEPCO-BMRADRMJSA-N

名称和登记号

名称

• IUPAC标准名: 10a-[(E)-2-[2-(hexyloxy)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-[2-(hexyloxy)phenyl]ethenyl]-8,10,10-trimethyl-1H,3H,4H-pyrimido[1,2-a]indol-2-one

登记号

• PubChem SID: 164264057
• PubChem CID: 6216576

理论计算性质

• Acid pKa: 11.170771
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 7.287716
• LogD (pH = 7.4): 7.2876515
• Log P: 7.287717
• 摩尔折射率: 132.5562 cm^3
• 极化性: 50.73273 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 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