9a-[(E)-2-{3-methoxy-4-[(4-methylphenyl)methoxy]phenyl}ethenyl]-7,9,9-trimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase编号: 207913
• 分子式: C30H32N2O3
• 平均质量: 468.58668
• 单一同位素质量: 468.24129289
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CC(=O)N2)/C=C/c1cc(c(OCc2ccc(cc2)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1ccc(cc1)C)/C=C/C12NC(=O)CN1c1c(C2(C)C)cc(cc1)C
• InChI: InChI=1S/C30H32N2O3/c1-20-6-9-23(10-7-20)19-35-26-13-11-22(17-27(26)34-5)14-15-30-29(3,4)24-16-21(2)8-12-25(24)32(30)18-28(33)31-30/h6-17H,18-19H2,1-5H3,(H,31,33)/b15-14+
• InChIKey: IWENWSFBMACKLT-CCEZHUSRSA-N

名称和登记号

名称

• IUPAC标准名: 9a-[(E)-2-{3-methoxy-4-[(4-methylphenyl)methoxy]phenyl}ethenyl]-7,9,9-trimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one
• IUPAC传统名: 9a-[(E)-2-{3-methoxy-4-[(4-methylphenyl)methoxy]phenyl}ethenyl]-7,9,9-trimethyl-1H,3H-imidazolidino[1,2-a]indol-2-one

登记号

• PubChem SID: 164263823
• PubChem CID: 6216549

理论计算性质

• Acid pKa: 10.798437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.917889
• LogD (pH = 7.4): 6.917737
• Log P: 6.917891
• 摩尔折射率: 140.8982 cm^3
• 极化性: 53.542458 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 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