N-[(2-fluorophenyl)methyl]-2-{[(2-phenyl-1,3-oxazol-4-yl)methyl]amino}acetamide

• ChemBase编号: 704229
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: n1c(occ1CNCC(=O)NCc1c(F)cccc1)c1ccccc1
• Canonical SMILES: O=C(NCc1ccccc1F)CNCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C19H18FN3O2/c20-17-9-5-4-8-15(17)10-22-18(24)12-21-11-16-13-25-19(23-16)14-6-2-1-3-7-14/h1-9,13,21H,10-12H2,(H,22,24)
• InChIKey: RNIBVMQLIJHFFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-2-{[(2-phenyl-1,3-oxazol-4-yl)methyl]amino}acetamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-2-{[(2-phenyl-1,3-oxazol-4-yl)methyl]amino}acetamide
• 别名: N-(2-fluorobenzyl)-2-{[(2-phenyl-1,3-oxazol-4-yl)methyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 14.24061
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0193988
• LogD (pH = 7.4): 2.2430882
• Log P: 2.34162
• 摩尔折射率: 102.2273 cm^3
• 极化性: 35.92671 Å^3
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.74
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 7