9,9-dimethyl-9a-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase编号: 202529
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)/C=C/C12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C19H20N2O2/c1-13-8-9-14(23-13)10-11-19-18(2,3)15-6-4-5-7-16(15)21(19)12-17(22)20-19/h4-11H,12H2,1-3H3,(H,20,22)/b11-10+
• InChIKey: HJXJNLYNLOHGPE-ZHACJKMWSA-N

名称和登记号

名称

• IUPAC标准名: 9,9-dimethyl-9a-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one
• IUPAC传统名: 9,9-dimethyl-9a-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H,3H-imidazolidino[1,2-a]indol-2-one

登记号

• PubChem SID: 164258439
• PubChem CID: 5917044

理论计算性质

• Acid pKa: 10.723943
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.741723
• LogD (pH = 7.4): 3.741543
• Log P: 3.7417254
• 摩尔折射率: 90.8174 cm^3
• 极化性: 34.003746 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 2
• 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