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

• ChemBase编号: 215037
• 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)c2ccncc2)/c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc2/C(=C/C(=O)c3ccncc3)/NCCc2cc1OC
• InChI: InChI=1S/C18H18N2O3/c1-22-17-9-13-5-8-20-15(14(13)10-18(17)23-2)11-16(21)12-3-6-19-7-4-12/h3-4,6-7,9-11,20H,5,8H2,1-2H3/b15-11-
• InChIKey: YDMBAGXVOSTTMV-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-4-yl)ethan-1-one
• IUPAC传统名: 2-[(1Z)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene]-1-(pyridin-4-yl)ethanone

登记号

• PubChem SID: 164270947
• PubChem CID: 16405686

理论计算性质

• Acid pKa: 17.098394
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4226575
• LogD (pH = 7.4): 1.4388418
• Log P: 1.4390514
• 摩尔折射率: 89.2805 cm^3
• 极化性: 33.47675 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