2-[6-(2,5-dimethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 531030
• 分子式: C23H21N3OS
• 平均质量: 387.49734
• 单一同位素质量: 387.14053331
• SMILES: n12c(C(=O)N3Cc4c(CC3)cccc4)csc1nc(c2)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)c1nc2n(c1)c(cs2)C(=O)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C23H21N3OS/c1-15-7-8-16(2)19(11-15)20-13-26-21(14-28-23(26)24-20)22(27)25-10-9-17-5-3-4-6-18(17)12-25/h3-8,11,13-14H,9-10,12H2,1-2H3
• InChIKey: OZSQUPFZERMDCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(2,5-dimethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[6-(2,5-dimethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[6-(2,5-dimethylphenyl)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): 4.8339577
• LogD (pH = 7.4): 4.8355045
• Log P: 4.8355246
• 摩尔折射率: 125.0305 cm^3
• 极化性: 43.687122 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: 4.94
• LOG S: -6.93
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 2