methyl 2-{4-[(E)-2-{10,10-dimethyl-2-oxo-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-10a-yl}ethenyl]phenyl}-2-methylpropanoate

• ChemBase编号: 202409
• 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)cccc3)CCC(=O)N2)/C=C/c1ccc(C(C(=O)OC)(C)C)cc1
• Canonical SMILES: COC(=O)C(c1ccc(cc1)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cccc1)(C)C
• InChI: InChI=1S/C26H30N2O3/c1-24(2,23(30)31-5)19-12-10-18(11-13-19)14-16-26-25(3,4)20-8-6-7-9-21(20)28(26)17-15-22(29)27-26/h6-14,16H,15,17H2,1-5H3,(H,27,29)/b16-14+
• InChIKey: GCJCYCZUPRWVJA-JQIJEIRASA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[(E)-2-{10,10-dimethyl-2-oxo-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-10a-yl}ethenyl]phenyl}-2-methylpropanoate
• IUPAC传统名: methyl 2-{4-[(E)-2-{10,10-dimethyl-2-oxo-1H,3H,4H-pyrimido[1,2-a]indol-10a-yl}ethenyl]phenyl}-2-methylpropanoate

登记号

• PubChem SID: 164258319
• PubChem CID: 5899545

理论计算性质

• Acid pKa: 11.113619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.601572
• LogD (pH = 7.4): 5.6014986
• Log P: 5.601573
• 摩尔折射率: 123.1284 cm^3
• 极化性: 47.186558 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 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