1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-2-(4-methoxybenzoyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 194413
• 分子式: C32H39NO6
• 平均质量: 533.65516
• 单一同位素质量: 533.27773797
• SMILES: N1(C(c2c(cc(c(c2)OCC)OCC)CC1)Cc1cc(c(cc1)OCC)OCC)C(=O)c1ccc(cc1)OC
• Canonical SMILES: CCOc1cc2c(cc1OCC)CCN(C2Cc1ccc(c(c1)OCC)OCC)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C32H39NO6/c1-6-36-28-15-10-22(19-29(28)37-7-2)18-27-26-21-31(39-9-4)30(38-8-3)20-24(26)16-17-33(27)32(34)23-11-13-25(35-5)14-12-23/h10-15,19-21,27H,6-9,16-18H2,1-5H3
• InChIKey: PPSYMUFYCCAFCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-2-(4-methoxybenzoyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline

登记号

• PubChem SID: 164250323
• PubChem CID: 3836262

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.747376
• LogD (pH = 7.4): 5.747377
• Log P: 5.747377
• 摩尔折射率: 153.2002 cm^3
• 极化性: 58.933113 Å^3
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds