6-(4-fluorophenyl)-N-{[1-(methoxymethyl)cyclopropyl]methyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 381856
• 分子式: C18H18FN3O2S
• 平均质量: 359.4178232
• 单一同位素质量: 359.11037605
• SMILES: n12c(nc(c2)c2ccc(cc2)F)scc1C(=O)NCC1(CC1)COC
• Canonical SMILES: COCC1(CNC(=O)c2csc3n2cc(n3)c2ccc(cc2)F)CC1
• InChI: InChI=1S/C18H18FN3O2S/c1-24-11-18(6-7-18)10-20-16(23)15-9-25-17-21-14(8-22(15)17)12-2-4-13(19)5-3-12/h2-5,8-9H,6-7,10-11H2,1H3,(H,20,23)
• InChIKey: SUJGWPXGEDPZED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.010005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4826372
• LogD (pH = 7.4): 2.4842587
• Log P: 2.4842794
• 摩尔折射率: 105.2116 cm^3
• 极化性: 36.460155 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.42
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6