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

• ChemBase编号: 212156
• 分子式: C18H19NO4
• 平均质量: 313.34776
• 单一同位素质量: 313.13140809
• SMILES: C\1(=C\C(=O)c2oc(cc2)C)/c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc2/C(=C/C(=O)c3ccc(o3)C)/NCCc2cc1OC
• InChI: InChI=1S/C18H19NO4/c1-11-4-5-16(23-11)15(20)10-14-13-9-18(22-3)17(21-2)8-12(13)6-7-19-14/h4-5,8-10,19H,6-7H2,1-3H3/b14-10-
• InChIKey: ZRORIDKSZVNSTC-UVTDQMKNSA-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-(5-methylfuran-2-yl)ethan-1-one
• IUPAC传统名: 2-[(1Z)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene]-1-(5-methylfuran-2-yl)ethanone

登记号

• PubChem SID: 164268066
• PubChem CID: 6235678

理论计算性质

• Acid pKa: 15.86466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9127405
• LogD (pH = 7.4): 1.9164839
• Log P: 1.9165318
• 摩尔折射率: 88.978 cm^3
• 极化性: 33.02174 Å^3
• 极化表面积: 60.7 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