2-[(1Z)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]-1-(2,3-dimethyl-1H-indol-5-yl)ethan-1-one

• ChemBase编号: 212247
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: C\1(=C\C(=O)c2cc3c(c([nH]c3cc2)C)C)/c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc2/C(=C/C(=O)c3ccc4c(c3)c(C)c([nH]4)C)/NCCc2cc1OC
• InChI: InChI=1S/C23H24N2O3/c1-13-14(2)25-19-6-5-16(9-17(13)19)21(26)12-20-18-11-23(28-4)22(27-3)10-15(18)7-8-24-20/h5-6,9-12,24-25H,7-8H2,1-4H3/b20-12-
• InChIKey: VXKGRWOLZRLCOP-NDENLUEZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1Z)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]-1-(2,3-dimethyl-1H-indol-5-yl)ethan-1-one
• IUPAC传统名: 2-[(1Z)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene]-1-(2,3-dimethyl-1H-indol-5-yl)ethanone

登记号

• PubChem SID: 164268157
• PubChem CID: 6235709

理论计算性质

• Acid pKa: 16.874998
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.452546
• LogD (pH = 7.4): 3.4682643
• Log P: 3.4684687
• 摩尔折射率: 112.7148 cm^3
• 极化性: 43.119827 Å^3
• 极化表面积: 63.35 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: Rare Derivatives of Natural Compounds