2-{[(4-fluorophenyl)methyl](methyl)amino}-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 589479
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: n1c(cc(o1)CN(C(=O)CN(Cc1ccc(F)cc1)C)C)c1ccncc1
• Canonical SMILES: CN(CC(=O)N(Cc1onc(c1)c1ccncc1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H21FN4O2/c1-24(12-15-3-5-17(21)6-4-15)14-20(26)25(2)13-18-11-19(23-27-18)16-7-9-22-10-8-16/h3-11H,12-14H2,1-2H3
• InChIKey: HIPAZBYSAIPWLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-fluorophenyl)methyl](methyl)amino}-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-{[(4-fluorophenyl)methyl](methyl)amino}-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: N~2~-(4-fluorobenzyl)-N~1~,N~2~-dimethyl-N~1~-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}glycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.42913276
• LogD (pH = 7.4): 1.8368794
• Log P: 2.0001602
• 摩尔折射率: 101.0567 cm^3
• 极化性: 39.39066 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.11
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7