N-[(2,5-difluorophenyl)methyl]-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

• ChemBase编号: 393834
• 分子式: C14H9F2N3O2S
• 平均质量: 321.3019664
• 单一同位素质量: 321.03835398
• SMILES: c12nc(=O)cc(n1ccs2)C(=O)NCc1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)CNC(=O)c1cc(=O)nc2n1ccs2)F
• InChI: InChI=1S/C14H9F2N3O2S/c15-9-1-2-10(16)8(5-9)7-17-13(21)11-6-12(20)18-14-19(11)3-4-22-14/h1-6H,7H2,(H,17,21)
• InChIKey: HSJBYUBFPCZAFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-difluorophenyl)methyl]-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2,5-difluorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• 别名: N-(2,5-difluorobenzyl)-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.2500725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6387472
• LogD (pH = 7.4): 1.6387469
• Log P: 1.6387475
• 摩尔折射率: 79.0829 cm^3
• 极化性: 28.852867 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.51
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 3