9a-[(E)-2-[3-methoxy-4-(octyloxy)phenyl]ethenyl]-9,9-dimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase编号: 203880
• 分子式: C29H38N2O3
• 平均质量: 462.62362
• 单一同位素质量: 462.28824309
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1cc(c(cc1)OCCCCCCCC)OC
• Canonical SMILES: CCCCCCCCOc1ccc(cc1OC)/C=C/C12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C29H38N2O3/c1-5-6-7-8-9-12-19-34-25-16-15-22(20-26(25)33-4)17-18-29-28(2,3)23-13-10-11-14-24(23)31(29)21-27(32)30-29/h10-11,13-18,20H,5-9,12,19,21H2,1-4H3,(H,30,32)/b18-17+
• InChIKey: MBIRMCSMXMBYHY-ISLYRVAYSA-N

名称和登记号

名称

• IUPAC标准名: 9a-[(E)-2-[3-methoxy-4-(octyloxy)phenyl]ethenyl]-9,9-dimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one
• IUPAC传统名: 9a-[(E)-2-[3-methoxy-4-(octyloxy)phenyl]ethenyl]-9,9-dimethyl-1H,3H-imidazolidino[1,2-a]indol-2-one

登记号

• PubChem SID: 164259790
• PubChem CID: 6061554

理论计算性质

• Acid pKa: 10.723943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 7.2687464
• LogD (pH = 7.4): 7.268566
• Log P: 7.2687488
• 摩尔折射率: 138.4808 cm^3
• 极化性: 53.312046 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 11
• 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