10a-[(E)-2-[3-ethoxy-4-(pentyloxy)phenyl]ethenyl]-10,10-dimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

• ChemBase编号: 202404
• 分子式: C28H36N2O3
• 平均质量: 448.59704
• 单一同位素质量: 448.27259302
• SMILES: C12(N(c3c(C1(C)C)cccc3)CCC(=O)N2)/C=C/c1cc(c(cc1)OCCCCC)OCC
• Canonical SMILES: CCCCCOc1ccc(cc1OCC)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C28H36N2O3/c1-5-7-10-19-33-24-14-13-21(20-25(24)32-6-2)15-17-28-27(3,4)22-11-8-9-12-23(22)30(28)18-16-26(31)29-28/h8-9,11-15,17,20H,5-7,10,16,18-19H2,1-4H3,(H,29,31)/b17-15+
• InChIKey: MBFGSOVOGFPPMA-BMRADRMJSA-N

名称和登记号

名称

• IUPAC标准名: 10a-[(E)-2-[3-ethoxy-4-(pentyloxy)phenyl]ethenyl]-10,10-dimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one
• IUPAC传统名: 10a-[(E)-2-[3-ethoxy-4-(pentyloxy)phenyl]ethenyl]-10,10-dimethyl-1H,3H,4H-pyrimido[1,2-a]indol-2-one

登记号

• PubChem SID: 164258314
• PubChem CID: 5903638

理论计算性质

• Acid pKa: 10.928578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.528862
• LogD (pH = 7.4): 6.5287495
• Log P: 6.5288634
• 摩尔折射率: 134.1258 cm^3
• 极化性: 51.468155 Å^3
• 极化表面积: 50.8 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