2-(dimethyl-1,2-oxazol-4-yl)-N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 453291
• 分子式: C28H28FN3O3
• 平均质量: 473.5386232
• 单一同位素质量: 473.21146999
• SMILES: c1(CC(=O)N(Cc2cc(OCCc3ccc(F)cc3)ccc2)Cc2ccncc2)c(onc1C)C
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)Cc1c(C)noc1C)Cc1ccncc1
• InChI: InChI=1S/C28H28FN3O3/c1-20-27(21(2)35-31-20)17-28(33)32(18-23-10-13-30-14-11-23)19-24-4-3-5-26(16-24)34-15-12-22-6-8-25(29)9-7-22/h3-11,13-14,16H,12,15,17-19H2,1-2H3
• InChIKey: IMQFNQPBTWDIRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0666714
• LogD (pH = 7.4): 4.1746993
• Log P: 4.176319
• 摩尔折射率: 133.2799 cm^3
• 极化性: 50.225136 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.18
• LOG S: -5.9
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 10