9a-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-7-ethyl-9,9-dimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase编号: 205848
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: [C@]12(N(c3c(C1(C)C)cc(cc3)CC)CC(=O)N2)/C=C/c1c(c(OC)ccc1)OC
• Canonical SMILES: CCc1ccc2c(c1)C(C)(C)[C@]1(N2CC(=O)N1)/C=C/c1cccc(c1OC)OC
• InChI: InChI=1S/C24H28N2O3/c1-6-16-10-11-19-18(14-16)23(2,3)24(25-21(27)15-26(19)24)13-12-17-8-7-9-20(28-4)22(17)29-5/h7-14H,6,15H2,1-5H3,(H,25,27)/b13-12+/t24-/m1/s1
• InChIKey: KBDGACIYCOAQKV-JHUUHBRDSA-N

名称和登记号

名称

• IUPAC标准名: 9a-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-7-ethyl-9,9-dimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one
• IUPAC传统名: 9a-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-7-ethyl-9,9-dimethyl-1H,3H-imidazolidino[1,2-a]indol-2-one

登记号

• PubChem SID: 164261758
• PubChem CID: 1775101

理论计算性质

• Acid pKa: 10.911421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.1245637
• LogD (pH = 7.4): 5.1244464
• Log P: 5.124565
• 摩尔折射率: 115.8454 cm^3
• 极化性: 44.016422 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 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