2-(dimethyl-1,3-thiazol-5-yl)-1-(7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 783944
• 分子式: C17H19FN2OS
• 平均质量: 318.4089632
• 单一同位素质量: 318.12021246
• SMILES: N1(C(=O)Cc2sc(nc2C)C)C(c2c(CC1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)C(C)N(CC2)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C17H19FN2OS/c1-10-16(22-12(3)19-10)9-17(21)20-7-6-13-4-5-14(18)8-15(13)11(20)2/h4-5,8,11H,6-7,9H2,1-3H3
• InChIKey: RJJDUFOFBZRQCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-(7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• 别名: 2-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6188293
• LogD (pH = 7.4): 2.6206856
• Log P: 2.6207094
• 摩尔折射率: 85.5633 cm^3
• 极化性: 32.421654 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.28
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2