N-[(3,4-dimethoxyphenyl)methyl]-2-[(1Z)-3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene]acetamide

• ChemBase编号: 209004
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C\1(=C/C(=O)NCc2cc(c(cc2)OC)OC)/NC(Cc2c1cccc2)(C)C
• Canonical SMILES: COc1cc(CNC(=O)/C=C/2\NC(C)(C)Cc3c2cccc3)ccc1OC
• InChI: InChI=1S/C22H26N2O3/c1-22(2)13-16-7-5-6-8-17(16)18(24-22)12-21(25)23-14-15-9-10-19(26-3)20(11-15)27-4/h5-12,24H,13-14H2,1-4H3,(H,23,25)/b18-12-
• InChIKey: WKIDVLGUJVDFJE-PDGQHHTCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-[(1Z)-3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene]acetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-[(1Z)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]acetamide

登记号

• PubChem SID: 164264914
• PubChem CID: 5582559

理论计算性质

• Acid pKa: 15.39791
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6906884
• LogD (pH = 7.4): 2.7401743
• Log P: 2.740843
• 摩尔折射率: 108.0088 cm^3
• 极化性: 41.053192 Å^3
• 极化表面积: 59.59 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: Rare Derivatives of Natural Compounds