N-tert-butyl-2-{[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}acetamide

• ChemBase编号: 372702
• 分子式: C18H19FN4O2S
• 平均质量: 374.4324632
• 单一同位素质量: 374.12127509
• SMILES: n12c(nc(c2)c2cc(F)ccc2)scc1C(=O)NCC(=O)NC(C)(C)C
• Canonical SMILES: O=C(NC(C)(C)C)CNC(=O)c1csc2n1cc(n2)c1cccc(c1)F
• InChI: InChI=1S/C18H19FN4O2S/c1-18(2,3)22-15(24)8-20-16(25)14-10-26-17-21-13(9-23(14)17)11-5-4-6-12(19)7-11/h4-7,9-10H,8H2,1-3H3,(H,20,25)(H,22,24)
• InChIKey: RFWSJKOWMYKMGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-{[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}acetamide
• IUPAC传统名: N-tert-butyl-2-{[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}acetamide
• 别名: N-[2-(tert-butylamino)-2-oxoethyl]-6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.559805
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9104317
• LogD (pH = 7.4): 1.9120022
• Log P: 1.9120222
• 摩尔折射率: 108.9547 cm^3
• 极化性: 37.71982 Å^3
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.65
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 5