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

• ChemBase编号: 210761
• 分子式: C29H38N2O2
• 平均质量: 446.62422
• 单一同位素质量: 446.29332847
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1cc(OCCCCCCC)ccc1
• Canonical SMILES: CCCCCCCOc1cccc(c1)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cc(cc1)C
• InChI: InChI=1S/C29H38N2O2/c1-5-6-7-8-9-19-33-24-12-10-11-23(21-24)15-17-29-28(3,4)25-20-22(2)13-14-26(25)31(29)18-16-27(32)30-29/h10-15,17,20-21H,5-9,16,18-19H2,1-4H3,(H,30,32)/b17-15+
• InChIKey: GZOLCLJYUZVNFN-BMRADRMJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266671
• PubChem CID: 6216927

理论计算性质

• Acid pKa: 11.126244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 7.7322845
• LogD (pH = 7.4): 7.732213
• Log P: 7.7322855
• 摩尔折射率: 137.1572 cm^3
• 极化性: 52.576534 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9
• 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