N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 562776
• 分子式: C18H17FN4O2S
• 平均质量: 372.4165832
• 单一同位素质量: 372.10562502
• SMILES: c1(n2c(nc1C)scc2)C(=O)NC1CC(=O)N(C1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)NC1CN(C(=O)C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H17FN4O2S/c1-11-16(23-6-7-26-18(23)20-11)17(25)21-14-8-15(24)22(10-14)9-12-2-4-13(19)5-3-12/h2-7,14H,8-10H2,1H3,(H,21,25)
• InChIKey: FNIAHQDZCNLLGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: N-[1-(4-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.856608
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0289036
• LogD (pH = 7.4): 1.0297503
• Log P: 1.0297612
• 摩尔折射率: 106.8863 cm^3
• 极化性: 35.634056 Å^3
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.16
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 4