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

• ChemBase编号: 208866
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cc(cc1)C
• InChI: InChI=1S/C23H26N2O2/c1-16-8-9-20-19(14-16)22(2,3)23(24-21(26)11-13-25(20)23)12-10-17-6-5-7-18(15-17)27-4/h5-10,12,14-15H,11,13H2,1-4H3,(H,24,26)/b12-10+
• InChIKey: GEWBFFCBAMYBAN-ZRDIBKRKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264776
• PubChem CID: 6216665

理论计算性质

• Acid pKa: 11.178841
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.0746794
• LogD (pH = 7.4): 5.0746164
• Log P: 5.0746803
• 摩尔折射率: 109.4806 cm^3
• 极化性: 41.506855 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds