1-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 726565
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: N1(C(=O)Cc2nc(sc2)C)C(c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2C)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C18H22N2O3S/c1-11-15-9-17(23-4)16(22-3)7-13(15)5-6-20(11)18(21)8-14-10-24-12(2)19-14/h7,9-11H,5-6,8H2,1-4H3
• InChIKey: QGKRQEXFKVHMJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 6,7-dimethoxy-1-methyl-2-[(2-methyl-1,3-thiazol-4-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2833483
• LogD (pH = 7.4): 2.2846885
• Log P: 2.2847056
• 摩尔折射率: 93.5257 cm^3
• 极化性: 36.03731 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.83
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4