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

• ChemBase编号: 205268
• 分子式: C22H23BrN2O2
• 平均质量: 427.33422
• 单一同位素质量: 426.09428999
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)Br)CCC(=O)N2)/C=C/c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cc(cc1)Br
• InChI: InChI=1S/C22H23BrN2O2/c1-21(2)18-14-16(23)7-8-19(18)25-12-10-20(26)24-22(21,25)11-9-15-5-4-6-17(13-15)27-3/h4-9,11,13-14H,10,12H2,1-3H3,(H,24,26)/b11-9+
• InChIKey: HAVZSUYWWCSVAL-PKNBQFBNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261178
• PubChem CID: 5784289

理论计算性质

• Acid pKa: 10.335677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.330006
• LogD (pH = 7.4): 5.3295655
• Log P: 5.3300114
• 摩尔折射率: 112.0622 cm^3
• 极化性: 42.428673 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