N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 495605
• 分子式: C17H18FN3O2S
• 平均质量: 347.4071232
• 单一同位素质量: 347.11037605
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1ccc(F)cc1)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1cn2c(n1)scc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H18FN3O2S/c1-23-9-2-7-20(11-13-3-5-14(18)6-4-13)16(22)15-12-21-8-10-24-17(21)19-15/h3-6,8,10,12H,2,7,9,11H2,1H3
• InChIKey: QPQJIQCSLDPWAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-(4-fluorobenzyl)-N-(3-methoxypropyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3572211
• LogD (pH = 7.4): 2.3572524
• Log P: 2.3572528
• 摩尔折射率: 102.7501 cm^3
• 极化性: 34.039284 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.26
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7