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

• ChemBase编号: 651994
• 分子式: C17H19FN2OS
• 平均质量: 318.4089632
• 单一同位素质量: 318.12021246
• SMILES: N1(C(c2c(CC1)ccc(c2)F)C)C(=O)CCc1c(ncs1)C
• Canonical SMILES: Fc1ccc2c(c1)C(C)N(CC2)C(=O)CCc1scnc1C
• InChI: InChI=1S/C17H19FN2OS/c1-11-16(22-10-19-11)5-6-17(21)20-8-7-13-3-4-14(18)9-15(13)12(20)2/h3-4,9-10,12H,5-8H2,1-2H3
• InChIKey: LHXXIGFXVLNHDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 7-fluoro-1-methyl-2-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-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): 2.9418797
• LogD (pH = 7.4): 2.942209
• Log P: 2.9422133
• 摩尔折射率: 85.8776 cm^3
• 极化性: 32.50091 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.13
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3