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

• ChemBase编号: 208963
• 分子式: C25H28N2O2
• 平均质量: 388.50202
• 单一同位素质量: 388.21507815
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1/C=C/C12NC(=O)CCN1c1c(C2(C)C)cc(cc1)C
• InChI: InChI=1S/C25H28N2O2/c1-5-16-29-22-9-7-6-8-19(22)12-14-25-24(3,4)20-17-18(2)10-11-21(20)27(25)15-13-23(28)26-25/h5-12,14,17H,1,13,15-16H2,2-4H3,(H,26,28)/b14-12+
• InChIKey: NJVWBLJUYWHSPY-WYMLVPIESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264873
• PubChem CID: 6216682

理论计算性质

• Acid pKa: 11.229061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.805929
• LogD (pH = 7.4): 5.8058734
• Log P: 5.80593
• 摩尔折射率: 118.6433 cm^3
• 极化性: 44.959927 Å^3
• 极化表面积: 41.57 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