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

• ChemBase编号: 613752
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: C(=O)(C(c1cc(F)ccc1)N(C)C)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: Fc1cccc(c1)C(C(=O)N(Cc1onc(c1)c1cccnc1)C)N(C)C
• InChI: InChI=1S/C20H21FN4O2/c1-24(2)19(14-6-4-8-16(21)10-14)20(26)25(3)13-17-11-18(23-27-17)15-7-5-9-22-12-15/h4-12,19H,13H2,1-3H3
• InChIKey: WDAGXGIVUXNARY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-methyl-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7313857
• LogD (pH = 7.4): 2.0791423
• Log P: 2.2121165
• 摩尔折射率: 100.802 cm^3
• 极化性: 39.390945 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 2.07
• LOG S: -3.65
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6