N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-(4-fluorophenoxymethyl)-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 861397
• 分子式: C16H14FN3O5S
• 平均质量: 379.3628632
• 单一同位素质量: 379.06381978
• SMILES: S1(=O)(=O)CC(NC(=O)c2c(nc(nc2)COc2ccc(F)cc2)O)C=C1
• Canonical SMILES: Fc1ccc(cc1)OCc1ncc(c(n1)O)C(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H14FN3O5S/c17-10-1-3-12(4-2-10)25-8-14-18-7-13(16(22)20-14)15(21)19-11-5-6-26(23,24)9-11/h1-7,11H,8-9H2,(H,19,21)(H,18,20,22)
• InChIKey: OJTXLMAPPUUUCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-(4-fluorophenoxymethyl)-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-(4-fluorophenoxymethyl)-4-hydroxypyrimidine-5-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-[(4-fluorophenoxy)methyl]-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.568794
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.3683059
• LogD (pH = 7.4): 1.368024
• Log P: 1.3683096
• 摩尔折射率: 90.2558 cm^3
• 极化性: 34.547157 Å^3
• 极化表面积: 118.48 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: 7
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.29
• 极化表面积: 118.48 Å^2
• 可自由旋转的化学键: 5