N-{1-[(1Z)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]-4-methyl-2-oxopentan-3-yl}benzamide

• ChemBase编号: 215425
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: C\1(=C\C(=O)C(NC(=O)c2ccccc2)C(C)C)/c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc2/C(=C/C(=O)C(C(C)C)NC(=O)c3ccccc3)/NCCc2cc1OC
• InChI: InChI=1S/C24H28N2O4/c1-15(2)23(26-24(28)16-8-6-5-7-9-16)20(27)14-19-18-13-22(30-4)21(29-3)12-17(18)10-11-25-19/h5-9,12-15,23,25H,10-11H2,1-4H3,(H,26,28)/b19-14-
• InChIKey: XLDFRTCLDGLZMG-RGEXLXHISA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(1Z)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]-4-methyl-2-oxopentan-3-yl}benzamide
• IUPAC传统名: N-{1-[(1Z)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene]-4-methyl-2-oxopentan-3-yl}benzamide

登记号

• PubChem SID: 164271335
• PubChem CID: 16406017

理论计算性质

• Acid pKa: 15.052961
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4336307
• LogD (pH = 7.4): 3.437215
• Log P: 3.437261
• 摩尔折射率: 118.1349 cm^3
• 极化性: 44.59353 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7
• 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