2-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 367690
• 分子式: C21H16FN3OS
• 平均质量: 377.4346432
• 单一同位素质量: 377.09981137
• SMILES: n12c(C(=O)N3Cc4c(CC3)cccc4)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nc2n(c1)c(cs2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H16FN3OS/c22-17-7-3-6-15(10-17)18-12-25-19(13-27-21(25)23-18)20(26)24-9-8-14-4-1-2-5-16(14)11-24/h1-7,10,12-13H,8-9,11H2
• InChIKey: FAGXKNMSHOXPHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-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): 3.9498258
• LogD (pH = 7.4): 3.9513638
• Log P: 3.9513836
• 摩尔折射率: 115.1645 cm^3
• 极化性: 39.800106 Å^3
• 极化表面积: 37.61 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: 3
• 质子供体: 0
• Log P: 4.38
• LOG S: -6.29
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 2