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

• ChemBase编号: 202849
• 分子式: C25H26N2O2
• 平均质量: 386.48614
• 单一同位素质量: 386.19942808
• SMILES: C12(N(c3c(C1(C)C)cccc3)CCC(=O)N2)/C=C/C1=Cc2c(OC1C)cccc2
• Canonical SMILES: O=C1CCN2C(N1)(/C=C/C1=Cc3ccccc3OC1C)C(C)(C)c1c2cccc1
• InChI: InChI=1S/C25H26N2O2/c1-17-18(16-19-8-4-7-11-22(19)29-17)12-14-25-24(2,3)20-9-5-6-10-21(20)27(25)15-13-23(28)26-25/h4-12,14,16-17H,13,15H2,1-3H3,(H,26,28)/b14-12+
• InChIKey: AVPZXSGAQAKXEK-WYMLVPIESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258759
• PubChem CID: 5805066

理论计算性质

• Acid pKa: 11.131437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.986216
• LogD (pH = 7.4): 4.9861455
• Log P: 4.986217
• 摩尔折射率: 116.9722 cm^3
• 极化性: 44.303772 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2
• 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