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

• ChemBase编号: 205956
• 分子式: C23H25BrN2O3
• 平均质量: 457.3602
• 单一同位素质量: 456.10485467
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)Br)CCC(=O)N2)/C=C/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(/C=C/C23NC(=O)CCN2c2c(C3(C)C)cc(cc2)Br)ccc1OC
• InChI: InChI=1S/C23H25BrN2O3/c1-22(2)17-14-16(24)6-7-18(17)26-12-10-21(27)25-23(22,26)11-9-15-5-8-19(28-3)20(13-15)29-4/h5-9,11,13-14H,10,12H2,1-4H3,(H,25,27)/b11-9+
• InChIKey: MPJQPPSUCILQQL-PKNBQFBNSA-N

名称和登记号

名称

• IUPAC标准名: 8-bromo-10a-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-10,10-dimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one
• IUPAC传统名: 8-bromo-10a-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-10,10-dimethyl-1H,3H,4H-pyrimido[1,2-a]indol-2-one

登记号

• PubChem SID: 164261866
• PubChem CID: 5914839

理论计算性质

• Acid pKa: 10.235629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.1723332
• LogD (pH = 7.4): 5.171779
• Log P: 5.1723404
• 摩尔折射率: 118.5254 cm^3
• 极化性: 44.971844 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4
• 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