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

• ChemBase编号: 225378
• 分子式: C21H21N3O3S
• 平均质量: 395.47474
• 单一同位素质量: 395.13036255
• SMILES: c1(sc(nc1C)c1ccncc1)C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1sc(nc1C)c1ccncc1
• InChI: InChI=1S/C21H21N3O3S/c1-13-19(28-20(23-13)14-4-7-22-8-5-14)21(25)24-9-6-15-10-17(26-2)18(27-3)11-16(15)12-24/h4-5,7-8,10-11H,6,9,12H2,1-3H3
• InChIKey: BPBGLQBCRLWKLA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281288
• PubChem CID: 56763583

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4476233
• LogD (pH = 7.4): 2.449928
• Log P: 2.4499576
• 摩尔折射率: 118.3071 cm^3
• 极化性: 41.52498 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4
• 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