6,7-dimethoxy-2-[4-methyl-2-(2-propylpyridin-4-yl)-1,3-thiazole-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 225135
• 分子式: C24H27N3O3S
• 平均质量: 437.55448
• 单一同位素质量: 437.17731274
• SMILES: c1(sc(nc1C)c1cc(ncc1)CCC)C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: CCCc1nccc(c1)c1sc(c(n1)C)C(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C24H27N3O3S/c1-5-6-19-11-17(7-9-25-19)23-26-15(2)22(31-23)24(28)27-10-8-16-12-20(29-3)21(30-4)13-18(16)14-27/h7,9,11-13H,5-6,8,10,14H2,1-4H3
• InChIKey: PGRDKACFHHFHKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-[4-methyl-2-(2-propylpyridin-4-yl)-1,3-thiazole-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-[4-methyl-2-(2-propylpyridin-4-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline

登记号

• PubChem SID: 164281045
• PubChem CID: 56723703

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.718891
• LogD (pH = 7.4): 3.7263365
• Log P: 3.7264323
• 摩尔折射率: 132.1265 cm^3
• 极化性: 46.964874 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6
• 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