4-fluoro-N-{2-[(4-hydroxy-2-phenylpyrimidin-5-yl)formamido]ethyl}benzamide

• ChemBase编号: 656365
• 分子式: C20H17FN4O3
• 平均质量: 380.3723832
• 单一同位素质量: 380.12846864
• SMILES: n1c(c(C(=O)NCCNC(=O)c2ccc(cc2)F)cnc1c1ccccc1)O
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNC(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C20H17FN4O3/c21-15-8-6-14(7-9-15)18(26)22-10-11-23-19(27)16-12-24-17(25-20(16)28)13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,22,26)(H,23,27)(H,24,25,28)
• InChIKey: YIFAKHZZXUBMRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{2-[(4-hydroxy-2-phenylpyrimidin-5-yl)formamido]ethyl}benzamide
• IUPAC传统名: 4-fluoro-N-{2-[(4-hydroxy-2-phenylpyrimidin-5-yl)formamido]ethyl}benzamide
• 别名: N-{2-[(4-fluorobenzoyl)amino]ethyl}-4-hydroxy-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.791904
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.3632004
• LogD (pH = 7.4): 3.363033
• Log P: 3.363204
• 摩尔折射率: 112.6834 cm^3
• 极化性: 38.06797 Å^3
• 极化表面积: 104.21 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: 5
• 质子供体: 3
• Log P: 2.98
• LOG S: -4.52
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 6