2-[(1Z)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]-1-(pyridin-2-yl)ethan-1-one

• ChemBase编号: 214853
• 分子式: C18H18N2O3
• 平均质量: 310.34712
• 单一同位素质量: 310.13174245
• SMILES: C\1(=C\C(=O)c2ncccc2)/c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc2/C(=C/C(=O)c3ccccn3)/NCCc2cc1OC
• InChI: InChI=1S/C18H18N2O3/c1-22-17-9-12-6-8-20-15(13(12)10-18(17)23-2)11-16(21)14-5-3-4-7-19-14/h3-5,7,9-11,20H,6,8H2,1-2H3/b15-11-
• InChIKey: SABSPMARENUWEN-PTNGSMBKSA-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-(pyridin-2-yl)ethan-1-one
• IUPAC传统名: 2-[(1Z)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene]-1-(pyridin-2-yl)ethanone

登记号

• PubChem SID: 164270763
• PubChem CID: 16405523

理论计算性质

• Acid pKa: 16.246988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8195448
• LogD (pH = 7.4): 1.8248339
• Log P: 1.8249018
• 摩尔折射率: 88.9085 cm^3
• 极化性: 33.48192 Å^3
• 极化表面积: 60.45 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