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

• ChemBase编号: 452783
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c1(cc(no1)C(C)C)C(=O)N(Cc1cnccc1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN(C(=O)c1onc(c1)C(C)C)Cc1cccnc1
• InChI: InChI=1S/C21H22FN3O2/c1-15(2)19-12-20(27-24-19)21(26)25(14-17-4-3-10-23-13-17)11-9-16-5-7-18(22)8-6-16/h3-8,10,12-13,15H,9,11,14H2,1-2H3
• InChIKey: MFUYHLOFAJGEFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-3-(propan-2-yl)-N-(pyridin-3-ylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-3-isopropyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-5-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-3-isopropyl-N-(pyridin-3-ylmethyl)isoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.521051
• LogD (pH = 7.4): 3.5923045
• Log P: 3.593314
• 摩尔折射率: 102.0819 cm^3
• 极化性: 38.08077 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 1.99
• LOG S: -2.28
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7