3-{1-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-(propan-2-yl)formamido}propanamide

• ChemBase编号: 668199
• 分子式: C18H19FN4O2S
• 平均质量: 374.4324632
• 单一同位素质量: 374.12127509
• SMILES: c1(n2c(nc(c2)c2cc(F)ccc2)sc1)C(=O)N(CCC(=O)N)C(C)C
• Canonical SMILES: NC(=O)CCN(C(=O)c1csc2n1cc(n2)c1cccc(c1)F)C(C)C
• InChI: InChI=1S/C18H19FN4O2S/c1-11(2)22(7-6-16(20)24)17(25)15-10-26-18-21-14(9-23(15)18)12-4-3-5-13(19)8-12/h3-5,8-11H,6-7H2,1-2H3,(H2,20,24)
• InChIKey: DRKGLXWPHCIFBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-(propan-2-yl)formamido}propanamide
• IUPAC传统名: 3-{1-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-isopropylformamido}propanamide
• 别名: N-(3-amino-3-oxopropyl)-6-(3-fluorophenyl)-N-isopropylimidazo[2,1-b][1,3]thiazole-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.920931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8668966
• LogD (pH = 7.4): 1.8684386
• Log P: 1.8684583
• 摩尔折射率: 109.0159 cm^3
• 极化性: 37.719765 Å^3
• 极化表面积: 80.7 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: 2.07
• LOG S: -3.7
• 极化表面积: 80.7 Å^2
• 可自由旋转的化学键: 6