(2E)-3-[(1R)-6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-1-(4-methoxyphenyl)prop-2-en-1-one

• ChemBase编号: 187664
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: c12[C@H](N(/C=C/C(=O)c3ccc(cc3)OC)CCc1cc(c(c2)OC)O)C
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/N1CCc2c([C@H]1C)cc(c(c2)O)OC
• InChI: InChI=1S/C21H23NO4/c1-14-18-13-21(26-3)20(24)12-16(18)8-10-22(14)11-9-19(23)15-4-6-17(25-2)7-5-15/h4-7,9,11-14,24H,8,10H2,1-3H3/b11-9+/t14-/m1/s1
• InChIKey: CLJHHIMFBPOUKU-CFRMROPGSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-[(1R)-6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-1-(4-methoxyphenyl)prop-2-en-1-one
• IUPAC传统名: (2E)-3-[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-methoxyphenyl)prop-2-en-1-one

登记号

• PubChem SID: 164243574
• PubChem CID: 1765301

理论计算性质

• Acid pKa: 9.975609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2072845
• LogD (pH = 7.4): 3.4323018
• Log P: 3.4372501
• 摩尔折射率: 102.0613 cm^3
• 极化性: 38.586945 Å^3
• 极化表面积: 59.0 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