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

• ChemBase编号: 194599
• 分子式: C32H39NO5
• 平均质量: 517.65576
• 单一同位素质量: 517.28282335
• SMILES: N1(C(=O)c2c(C)cccc2)C(c2c(cc(c(c2)OCC)OCC)CC1)Cc1cc(c(cc1)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)CC1c2cc(OCC)c(cc2CCN1C(=O)c1ccccc1C)OCC
• InChI: InChI=1S/C32H39NO5/c1-6-35-28-15-14-23(19-29(28)36-7-2)18-27-26-21-31(38-9-4)30(37-8-3)20-24(26)16-17-33(27)32(34)25-13-11-10-12-22(25)5/h10-15,19-21,27H,6-9,16-18H2,1-5H3
• InChIKey: MFNWXEKWDNGKAX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250509
• PubChem CID: 4341409

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.4184685
• LogD (pH = 7.4): 6.4184694
• Log P: 6.4184694
• 摩尔折射率: 151.7782 cm^3
• 极化性: 58.183666 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 11
• 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