8-ethyl-10a-[(E)-2-(furan-2-yl)ethenyl]-10,10-dimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

• ChemBase编号: 202237
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)CC)CCC(=O)N2)/C=C/c1occc1
• Canonical SMILES: CCc1ccc2c(c1)C(C)(C)C1(N2CCC(=O)N1)/C=C/c1ccco1
• InChI: InChI=1S/C21H24N2O2/c1-4-15-7-8-18-17(14-15)20(2,3)21(11-9-16-6-5-13-25-16)22-19(24)10-12-23(18)21/h5-9,11,13-14H,4,10,12H2,1-3H3,(H,22,24)/b11-9+
• InChIKey: RFPWXMVPWYZVBN-PKNBQFBNSA-N

名称和登记号

名称

• IUPAC标准名: 8-ethyl-10a-[(E)-2-(furan-2-yl)ethenyl]-10,10-dimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one
• IUPAC传统名: 8-ethyl-10a-[(E)-2-(furan-2-yl)ethenyl]-10,10-dimethyl-1H,3H,4H-pyrimido[1,2-a]indol-2-one

登记号

• PubChem SID: 164258147
• PubChem CID: 5862567

理论计算性质

• 极化性: 37.686577 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
• Acid pKa: 10.929997
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7371655
• LogD (pH = 7.4): 4.7370534
• Log P: 4.737167
• 摩尔折射率: 100.0093 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds