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

• ChemBase编号: 195220
• 分子式: C25H27NO5S
• 平均质量: 453.55058
• 单一同位素质量: 453.16099397
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)Cc1cc(c(cc1)OC)OC)C(=O)c1sccc1
• Canonical SMILES: COc1cc(ccc1OC)CC1c2cc(OC)c(cc2CCN1C(=O)c1cccs1)OC
• InChI: InChI=1S/C25H27NO5S/c1-28-20-8-7-16(13-21(20)29-2)12-19-18-15-23(31-4)22(30-3)14-17(18)9-10-26(19)25(27)24-6-5-11-32-24/h5-8,11,13-15,19H,9-10,12H2,1-4H3
• InChIKey: SUPRTQNIDAMUDX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251130
• PubChem CID: 4265744

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3906975
• LogD (pH = 7.4): 4.3906975
• Log P: 4.3906975
• 摩尔折射率: 124.6325 cm^3
• 极化性: 47.735397 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7
• 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