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

• ChemBase编号: 182350
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C\1(=C/C(=O)NCc2cc(c(cc2)OC)OC)/N(C(Cc2c1cccc2)(C)C)C
• Canonical SMILES: COc1cc(CNC(=O)/C=C\2/c3ccccc3CC(N2C)(C)C)ccc1OC
• InChI: InChI=1S/C23H28N2O3/c1-23(2)14-17-8-6-7-9-18(17)19(25(23)3)13-22(26)24-15-16-10-11-20(27-4)21(12-16)28-5/h6-13H,14-15H2,1-5H3,(H,24,26)/b19-13-
• InChIKey: JCGSMXOLYZHWOP-UYRXBGFRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238260
• PubChem CID: 1753593

理论计算性质

• Acid pKa: 15.438291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0510826
• LogD (pH = 7.4): 3.0682292
• Log P: 3.123891
• 摩尔折射率: 113.3035 cm^3
• 极化性: 42.89603 Å^3
• 极化表面积: 50.8 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

• 简要说明: Isomers (2:1)
• 分类: Derivatives & analogs of Natural Compounds