10a-[(E)-2-(3-ethoxy-4-propoxyphenyl)ethenyl]-10,10-dimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

• ChemBase编号: 202975
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: C12(N(c3c(C1(C)C)cccc3)CCC(=O)N2)/C=C/c1cc(c(cc1)OCCC)OCC
• Canonical SMILES: CCCOc1ccc(cc1OCC)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C26H32N2O3/c1-5-17-31-22-12-11-19(18-23(22)30-6-2)13-15-26-25(3,4)20-9-7-8-10-21(20)28(26)16-14-24(29)27-26/h7-13,15,18H,5-6,14,16-17H2,1-4H3,(H,27,29)/b15-13+
• InChIKey: YQCUZQHFUZYIQY-FYWRMAATSA-N

名称和登记号

名称

• IUPAC标准名: 10a-[(E)-2-(3-ethoxy-4-propoxyphenyl)ethenyl]-10,10-dimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one
• IUPAC传统名: 10a-[(E)-2-(3-ethoxy-4-propoxyphenyl)ethenyl]-10,10-dimethyl-1H,3H,4H-pyrimido[1,2-a]indol-2-one

登记号

• PubChem SID: 164258885
• PubChem CID: 5798414

理论计算性质

• Acid pKa: 10.928581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.6397247
• LogD (pH = 7.4): 5.639612
• Log P: 5.639726
• 摩尔折射率: 124.9238 cm^3
• 极化性: 47.78047 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 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