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

• ChemBase编号: 208056
• 分子式: C22H23BrN2O
• 平均质量: 411.33482
• 单一同位素质量: 410.09937537
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1cc(Br)ccc1
• Canonical SMILES: O=C1CCN2C(N1)(/C=C/c1cccc(c1)Br)C(C)(C)c1c2ccc(c1)C
• InChI: InChI=1S/C22H23BrN2O/c1-15-7-8-19-18(13-15)21(2,3)22(24-20(26)10-12-25(19)22)11-9-16-5-4-6-17(23)14-16/h4-9,11,13-14H,10,12H2,1-3H3,(H,24,26)/b11-9+
• InChIKey: PTPVBKZWRVAAOO-PKNBQFBNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263966
• PubChem CID: 5909017

理论计算性质

• Acid pKa: 10.527841
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.0011005
• LogD (pH = 7.4): 6.000818
• Log P: 6.0011044
• 摩尔折射率: 110.6402 cm^3
• 极化性: 41.64981 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2
• 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