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

• ChemBase编号: 210312
• 分子式: C23H26N2OS
• 平均质量: 378.53034
• 单一同位素质量: 378.17658446
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cc(cc1)C
• InChI: InChI=1S/C23H26N2OS/c1-16-5-10-20-19(15-16)22(2,3)23(24-21(26)12-14-25(20)23)13-11-17-6-8-18(27-4)9-7-17/h5-11,13,15H,12,14H2,1-4H3,(H,24,26)/b13-11+
• InChIKey: OKZHMPGIUSTCFE-ACCUITESSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266222
• PubChem CID: 6216828

理论计算性质

• Acid pKa: 11.235129
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.860568
• LogD (pH = 7.4): 5.8605127
• Log P: 5.860569
• 摩尔折射率: 115.7763 cm^3
• 极化性: 43.887047 Å^3
• 极化表面积: 32.34 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