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

• ChemBase编号: 783155
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: c1(cc(no1)CNC(=O)C(c1ccc(cc1)F)N(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1onc(c1)CNC(=O)C(c1ccc(cc1)F)N(C)C
• InChI: InChI=1S/C21H22FN3O3/c1-25(2)20(14-7-9-16(22)10-8-14)21(26)23-13-17-12-19(28-24-17)15-5-4-6-18(11-15)27-3/h4-12,20H,13H2,1-3H3,(H,23,26)
• InChIKey: SKBOMBNMHUQDHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl}acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{[5-(3-methoxyphenyl)-3-isoxazolyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.570325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2212248
• LogD (pH = 7.4): 2.594477
• Log P: 2.7440631
• 摩尔折射率: 104.3752 cm^3
• 极化性: 40.96468 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 2.6
• LOG S: -4.22
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7