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

• ChemBase编号: 202952
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)CC)CCC(=O)N2)/C=C/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(/C=C/C23NC(=O)CCN2c2c(C3(C)C)cc(cc2)CC)ccc1OC
• InChI: InChI=1S/C25H30N2O3/c1-6-17-7-9-20-19(15-17)24(2,3)25(26-23(28)12-14-27(20)25)13-11-18-8-10-21(29-4)22(16-18)30-5/h7-11,13,15-16H,6,12,14H2,1-5H3,(H,26,28)/b13-11+
• InChIKey: QIVAEFQVJGSDJA-ACCUITESSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258862
• PubChem CID: 5912839

理论计算性质

• Acid pKa: 11.052033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.3615766
• LogD (pH = 7.4): 5.361492
• Log P: 5.361578
• 摩尔折射率: 120.5448 cm^3
• 极化性: 45.8576 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