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

• ChemBase编号: 202512
• 分子式: C27H34N2O3
• 平均质量: 434.57046
• 单一同位素质量: 434.25694296
• SMILES: C12(N(c3c(C1(C)C)cccc3)CCC(=O)N2)/C=C/c1cc(c(cc1)OCCCCC)OC
• Canonical SMILES: CCCCCOc1ccc(cc1OC)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C27H34N2O3/c1-5-6-9-18-32-23-13-12-20(19-24(23)31-4)14-16-27-26(2,3)21-10-7-8-11-22(21)29(27)17-15-25(30)28-27/h7-8,10-14,16,19H,5-6,9,15,17-18H2,1-4H3,(H,28,30)/b16-14+
• InChIKey: SJIHOEKCVPDYLP-JQIJEIRASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258422
• PubChem CID: 6066146

理论计算性质

• Acid pKa: 10.886847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.172054
• LogD (pH = 7.4): 6.17193
• Log P: 6.1720552
• 摩尔折射率: 129.3772 cm^3
• 极化性: 49.62436 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 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