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

• ChemBase编号: 208619
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1cc(c(cc1)OCC=C)OC
• Canonical SMILES: C=CCOc1ccc(cc1OC)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cc(cc1)C
• InChI: InChI=1S/C26H30N2O3/c1-6-15-31-22-10-8-19(17-23(22)30-5)11-13-26-25(3,4)20-16-18(2)7-9-21(20)28(26)14-12-24(29)27-26/h6-11,13,16-17H,1,12,14-15H2,2-5H3,(H,27,29)/b13-11+
• InChIKey: FNGMFYFFMXXCII-ACCUITESSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264529
• PubChem CID: 6216630

理论计算性质

• Acid pKa: 10.965486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.6482577
• LogD (pH = 7.4): 5.6481543
• Log P: 5.6482587
• 摩尔折射率: 125.1065 cm^3
• 极化性: 47.46217 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 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