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

• ChemBase编号: 210706
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cc(cc1)C
• InChI: InChI=1S/C24H28N2O3/c1-16-9-10-19-18(15-16)23(2,3)24(25-21(27)12-14-26(19)24)13-11-17-7-6-8-20(28-4)22(17)29-5/h6-11,13,15H,12,14H2,1-5H3,(H,25,27)/b13-11+
• InChIKey: YAJCBXDGCULFIO-ACCUITESSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266616
• PubChem CID: 6216922

理论计算性质

• Acid pKa: 11.033781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.917008
• LogD (pH = 7.4): 4.9169197
• Log P: 4.917009
• 摩尔折射率: 115.9438 cm^3
• 极化性: 44.017654 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds