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

• ChemBase编号: 207444
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: [C@]12(N(c3c(C1(C)C)cc(cc3)CC)CC(=O)N2)/C=C/c1occc1
• Canonical SMILES: CCc1ccc2c(c1)C(C)(C)[C@]1(N2CC(=O)N1)/C=C/c1ccco1
• InChI: InChI=1S/C20H22N2O2/c1-4-14-7-8-17-16(12-14)19(2,3)20(21-18(23)13-22(17)20)10-9-15-6-5-11-24-15/h5-12H,4,13H2,1-3H3,(H,21,23)/b10-9+/t20-/m1/s1
• InChIKey: SOLFLTYRPAWLMI-SQUSKLHYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263354
• PubChem CID: 1779767

理论计算性质

• Acid pKa: 10.760762
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.500152
• LogD (pH = 7.4): 4.4999866
• Log P: 4.500154
• 摩尔折射率: 95.3099 cm^3
• 极化性: 35.843536 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds