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

• ChemBase编号: 210980
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: C\1(=C\C(=O)c2cc(OC)ccc2)/c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cccc(c1)C(=O)/C=C/1\NCCc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C20H21NO4/c1-23-15-6-4-5-14(9-15)18(22)12-17-16-11-20(25-3)19(24-2)10-13(16)7-8-21-17/h4-6,9-12,21H,7-8H2,1-3H3/b17-12-
• InChIKey: GGANUQOGQFRQCB-ATVHPVEESA-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-(3-methoxyphenyl)ethan-1-one
• IUPAC传统名: 2-[(1Z)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene]-1-(3-methoxyphenyl)ethanone

登记号

• PubChem SID: 164266890
• PubChem CID: 6216967

理论计算性质

• Acid pKa: 17.245853
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4837167
• LogD (pH = 7.4): 2.498856
• Log P: 2.4990525
• 摩尔折射率: 97.9006 cm^3
• 极化性: 36.890682 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 5
• 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