10a-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-8,10,10-trimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

• ChemBase编号: 210864
• 分子式: C23H25BrN2O2
• 平均质量: 441.3608
• 单一同位素质量: 440.10994005
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1c(ccc(c1)Br)OC
• Canonical SMILES: COc1ccc(cc1/C=C/C12NC(=O)CCN1c1c(C2(C)C)cc(cc1)C)Br
• InChI: InChI=1S/C23H25BrN2O2/c1-15-5-7-19-18(13-15)22(2,3)23(25-21(27)10-12-26(19)23)11-9-16-14-17(24)6-8-20(16)28-4/h5-9,11,13-14H,10,12H2,1-4H3,(H,25,27)/b11-9+
• InChIKey: HLGKOGGBRZOVAO-PKNBQFBNSA-N

名称和登记号

名称

• IUPAC标准名: 10a-[(E)-2-(5-bromo-2-methoxyphenyl)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-(5-bromo-2-methoxyphenyl)ethenyl]-8,10,10-trimethyl-1H,3H,4H-pyrimido[1,2-a]indol-2-one

登记号

• PubChem SID: 164266774
• PubChem CID: 6216944

理论计算性质

• Acid pKa: 10.410138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.843428
• LogD (pH = 7.4): 5.843057
• Log P: 5.843433
• 摩尔折射率: 117.1034 cm^3
• 极化性: 44.188488 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 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