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

• ChemBase编号: 505620
• 分子式: C17H15FN4O2S
• 平均质量: 358.3900032
• 单一同位素质量: 358.08997496
• SMILES: n12c(C(=O)N3CCC(=O)NCC3)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: O=C1NCCN(CC1)C(=O)c1csc2n1cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C17H15FN4O2S/c18-12-3-1-11(2-4-12)13-9-22-14(10-25-17(22)20-13)16(24)21-7-5-15(23)19-6-8-21/h1-4,9-10H,5-8H2,(H,19,23)
• InChIKey: GDCWLZRNBUBALN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.814357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1456211
• LogD (pH = 7.4): 1.1472061
• Log P: 1.1472265
• 摩尔折射率: 102.7762 cm^3
• 极化性: 35.169655 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: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.25
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 2