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

• ChemBase编号: 210483
• 分子式: C30H32N2O3
• 平均质量: 468.58668
• 单一同位素质量: 468.24129289
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1cc(c(OCc2ccccc2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cc(cc1)C
• InChI: InChI=1S/C30H32N2O3/c1-21-10-12-25-24(18-21)29(2,3)30(31-28(33)15-17-32(25)30)16-14-22-11-13-26(27(19-22)34-4)35-20-23-8-6-5-7-9-23/h5-14,16,18-19H,15,17,20H2,1-4H3,(H,31,33)/b16-14+
• InChIKey: CQUYTGNZVCOAGK-JQIJEIRASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266393
• PubChem CID: 6216851

理论计算性质

• Acid pKa: 10.950026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.641481
• LogD (pH = 7.4): 6.6413736
• Log P: 6.6414824
• 摩尔折射率: 140.5564 cm^3
• 极化性: 53.62171 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