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

• ChemBase编号: 203212
• 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)cccc3)CCC(=O)N2)/C=C/c1c(ccc(c1)Br)OC
• Canonical SMILES: COc1ccc(cc1/C=C/C12NC(=O)CCN1c1c(C2(C)C)cccc1)Br
• InChI: InChI=1S/C22H23BrN2O2/c1-21(2)17-6-4-5-7-18(17)25-13-11-20(26)24-22(21,25)12-10-15-14-16(23)8-9-19(15)27-3/h4-10,12,14H,11,13H2,1-3H3,(H,24,26)/b12-10+
• InChIKey: QLWGWIPAZYWBTI-ZRDIBKRKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259122
• PubChem CID: 5856336

理论计算性质

• Acid pKa: 10.346273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.330006
• LogD (pH = 7.4): 5.3295765
• Log P: 5.3300114
• 摩尔折射率: 112.0622 cm^3
• 极化性: 42.430336 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