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

• ChemBase编号: 208459
• 分子式: C28H36N2O3
• 平均质量: 448.59704
• 单一同位素质量: 448.27259302
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1cc(c(cc1)OCCCC)OCC
• Canonical SMILES: CCCCOc1ccc(cc1OCC)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cc(cc1)C
• InChI: InChI=1S/C28H36N2O3/c1-6-8-17-33-24-12-10-21(19-25(24)32-7-2)13-15-28-27(4,5)22-18-20(3)9-11-23(22)30(28)16-14-26(31)29-28/h9-13,15,18-19H,6-8,14,16-17H2,1-5H3,(H,29,31)/b15-13+
• InChIKey: ALRFUPNFCYXTHO-FYWRMAATSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264369
• PubChem CID: 6216617

理论计算性质

• Acid pKa: 10.97987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.597715
• LogD (pH = 7.4): 6.597615
• Log P: 6.597716
• 摩尔折射率: 134.566 cm^3
• 极化性: 51.388916 Å^3
• 极化表面积: 50.8 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