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

• ChemBase编号: 371918
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n12c(C(=O)N3CC(=O)NCCC3)csc1nc(c2)c1c(ccc(c1)C)C
• Canonical SMILES: O=C1NCCCN(C1)C(=O)c1csc2n1cc(n2)c1cc(C)ccc1C
• InChI: InChI=1S/C19H20N4O2S/c1-12-4-5-13(2)14(8-12)15-9-23-16(11-26-19(23)21-15)18(25)22-7-3-6-20-17(24)10-22/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,20,24)
• InChIKey: QUIAGQQFUWWNFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.17
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 1.5

JChem

• 摩尔折射率: 112.8082 cm^3
• 极化性: 38.9841 Å^3
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.673489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8527535
• LogD (pH = 7.4): 1.8542944
• Log P: 1.8543143