9a-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-7,9,9-trimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase编号: 208674
• 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)C)CC(=O)N2)/C=C/c1c(ccc(c1)Br)OC
• Canonical SMILES: COc1ccc(cc1/C=C/C12NC(=O)CN1c1c(C2(C)C)cc(cc1)C)Br
• InChI: InChI=1S/C22H23BrN2O2/c1-14-5-7-18-17(11-14)21(2,3)22(24-20(26)13-25(18)22)10-9-15-12-16(23)6-8-19(15)27-4/h5-12H,13H2,1-4H3,(H,24,26)/b10-9+
• InChIKey: FTESOXHWBXFCOL-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: 9a-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-7,9,9-trimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one
• IUPAC传统名: 9a-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-7,9,9-trimethyl-1H,3H-imidazolidino[1,2-a]indol-2-one

登记号

• PubChem SID: 164264584
• PubChem CID: 6216635

理论计算性质

• Acid pKa: 10.241141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.6064134
• LogD (pH = 7.4): 5.605866
• Log P: 5.60642
• 摩尔折射率: 112.404 cm^3
• 极化性: 42.3545 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