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

• ChemBase编号: 190562
• 分子式: C29H35NO5S
• 平均质量: 509.6569
• 单一同位素质量: 509.22359423
• SMILES: N1(C(c2c(cc(c(c2)OCC)OCC)CC1)Cc1cc(c(cc1)OCC)OCC)C(=O)c1sccc1
• Canonical SMILES: CCOc1cc(ccc1OCC)CC1N(CCc2c1cc(OCC)c(c2)OCC)C(=O)c1cccs1
• InChI: InChI=1S/C29H35NO5S/c1-5-32-24-12-11-20(17-25(24)33-6-2)16-23-22-19-27(35-8-4)26(34-7-3)18-21(22)13-14-30(23)29(31)28-10-9-15-36-28/h9-12,15,17-19,23H,5-8,13-14,16H2,1-4H3
• InChIKey: XCZMNJIDQBTMSE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246472
• PubChem CID: 3752730

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.8179293
• LogD (pH = 7.4): 5.8179293
• Log P: 5.8179293
• 摩尔折射率: 143.6269 cm^3
• 极化性: 55.089302 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