N-[2-(4-fluorophenyl)ethyl]-3-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 860073
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: c1(C(=O)N(Cc2cnccc2)CCc2ccc(F)cc2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(Cc1cccnc1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C22H24FN3O2/c1-16(2)12-20-13-21(28-25-20)22(27)26(15-18-4-3-10-24-14-18)11-9-17-5-7-19(23)8-6-17/h3-8,10,13-14,16H,9,11-12,15H2,1-2H3
• InChIKey: CEKJPWWKFSKYOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-3-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-3-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1,2-oxazole-5-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-3-isobutyl-N-(3-pyridinylmethyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• 摩尔折射率: 106.657 cm^3
• 极化性: 39.917294 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7096522
• LogD (pH = 7.4): 3.780906
• Log P: 3.7819154

Provided by Chembridge

• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.84