6-(2-chlorophenyl)-N-(2-oxopiperidin-3-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 339647
• 分子式: C17H15ClN4O2S
• 平均质量: 374.8446
• 单一同位素质量: 374.06042442
• SMILES: n12c(C(=O)NC3C(=O)NCCC3)csc1nc(c2)c1c(Cl)cccc1
• Canonical SMILES: O=C1NCCCC1NC(=O)c1csc2n1cc(n2)c1ccccc1Cl
• InChI: InChI=1S/C17H15ClN4O2S/c18-11-5-2-1-4-10(11)13-8-22-14(9-25-17(22)21-13)16(24)20-12-6-3-7-19-15(12)23/h1-2,4-5,8-9,12H,3,6-7H2,(H,19,23)(H,20,24)
• InChIKey: UBZWKQFWWPFQMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N-(2-oxopiperidin-3-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N-(2-oxopiperidin-3-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-chlorophenyl)-N-(2-oxopiperidin-3-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.287598
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9357474
• LogD (pH = 7.4): 1.9371408
• Log P: 1.9371591
• 摩尔折射率: 107.0238 cm^3
• 极化性: 37.373913 Å^3
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.37
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 3