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

• ChemBase编号: 750293
• 分子式: C17H15FN4O2S
• 平均质量: 358.3900032
• 单一同位素质量: 358.08997496
• SMILES: n12c(C(=O)N3CC(=O)NCCC3)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: O=C1NCCCN(C1)C(=O)c1csc2n1cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C17H15FN4O2S/c18-12-4-2-11(3-5-12)13-8-22-14(10-25-17(22)20-13)16(24)21-7-1-6-19-15(23)9-21/h2-5,8,10H,1,6-7,9H2,(H,19,23)
• InChIKey: KQLBPCKMBXOFIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.62165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.96858037
• LogD (pH = 7.4): 0.97015315
• Log P: 0.9701735
• 摩尔折射率: 102.9422 cm^3
• 极化性: 35.169636 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.26
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 2