9,9-dimethyl-9a-[(E)-2-[3-(pentyloxy)phenyl]ethenyl]-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase编号: 202587
• 分子式: C25H30N2O2
• 平均质量: 390.5179
• 单一同位素质量: 390.23072821
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1cc(OCCCCC)ccc1
• Canonical SMILES: CCCCCOc1cccc(c1)/C=C/C12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C25H30N2O2/c1-4-5-8-16-29-20-11-9-10-19(17-20)14-15-25-24(2,3)21-12-6-7-13-22(21)27(25)18-23(28)26-25/h6-7,9-15,17H,4-5,8,16,18H2,1-3H3,(H,26,28)/b15-14+
• InChIKey: UVRAHFZNMLZKNC-CCEZHUSRSA-N

名称和登记号

名称

• IUPAC标准名: 9,9-dimethyl-9a-[(E)-2-[3-(pentyloxy)phenyl]ethenyl]-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one
• IUPAC传统名: 9,9-dimethyl-9a-[(E)-2-[3-(pentyloxy)phenyl]ethenyl]-1H,3H-imidazolidino[1,2-a]indol-2-one

登记号

• PubChem SID: 164258497
• PubChem CID: 6061033

理论计算性质

• 质子供体: 1
• LogD (pH = 5.5): 6.0927124
• LogD (pH = 7.4): 6.092597
• Log P: 6.092714
• 摩尔折射率: 118.2146 cm^3
• 极化性: 45.27536 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 10.917753
• 质子受体: 3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds