1-{4-[6-(2,5-dimethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 467880
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: n12c(C(=O)N3CCN(C(=O)C)CCC3)csc1nc(c2)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)c1nc2n(c1)c(cs2)C(=O)N1CCCN(CC1)C(=O)C)C
• InChI: InChI=1S/C21H24N4O2S/c1-14-5-6-15(2)17(11-14)18-12-25-19(13-28-21(25)22-18)20(27)24-8-4-7-23(9-10-24)16(3)26/h5-6,11-13H,4,7-10H2,1-3H3
• InChIKey: VOZONDIXNOSJGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[6-(2,5-dimethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[6-(2,5-dimethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepan-1-yl}ethanone
• 别名: 3-[(4-acetyl-1,4-diazepan-1-yl)carbonyl]-6-(2,5-dimethylphenyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2035644
• LogD (pH = 7.4): 2.2051165
• Log P: 2.2051363
• 摩尔折射率: 122.295 cm^3
• 极化性: 42.66285 Å^3
• 极化表面积: 57.92 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: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.61
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2