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

• ChemBase编号: 342022
• 分子式: C20H20F2N2O3
• 平均质量: 374.3812064
• 单一同位素质量: 374.14419895
• SMILES: N1=C(CC(O1)CNC(=O)Cc1cc(c(cc1)F)F)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1=NOC(C1)CNC(=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H20F2N2O3/c1-26-16-5-2-13(3-6-16)8-15-11-17(27-24-15)12-23-20(25)10-14-4-7-18(21)19(22)9-14/h2-7,9,17H,8,10-12H2,1H3,(H,23,25)
• InChIKey: DPKXAFIKDFNDIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.953594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3082273
• LogD (pH = 7.4): 3.3100803
• Log P: 3.3101041
• 摩尔折射率: 96.0427 cm^3
• 极化性: 36.61881 Å^3
• 极化表面积: 59.92 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: 1
• Log P: 2.98
• LOG S: -4.82
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 6