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

• ChemBase编号: 202932
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/C12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C21H22N2O2/c1-20(2)16-9-5-6-10-17(16)23-14-19(24)22-21(20,23)13-12-15-8-4-7-11-18(15)25-3/h4-13H,14H2,1-3H3,(H,22,24)/b13-12+
• InChIKey: CPZRDQBJZMDNHO-OUKQBFOZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258842
• PubChem CID: 6035624

理论计算性质

• Acid pKa: 10.978212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.324245
• LogD (pH = 7.4): 4.324145
• Log P: 4.3242464
• 摩尔折射率: 99.74 cm^3
• 极化性: 37.898754 Å^3
• 极化表面积: 41.57 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