3-(2-fluorophenyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-3-phenylpropanamide

• ChemBase编号: 537133
• 分子式: C20H19FN2O2
• 平均质量: 338.3754632
• 单一同位素质量: 338.14305608
• SMILES: C(=O)(CC(c1c(F)cccc1)c1ccccc1)N(Cc1oncc1)C
• Canonical SMILES: O=C(N(Cc1ccno1)C)CC(c1ccccc1F)c1ccccc1
• InChI: InChI=1S/C20H19FN2O2/c1-23(14-16-11-12-22-25-16)20(24)13-18(15-7-3-2-4-8-15)17-9-5-6-10-19(17)21/h2-12,18H,13-14H2,1H3
• InChIKey: YHNIRRVSCBQJCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-3-phenylpropanamide
• IUPAC传统名: 3-(2-fluorophenyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-3-phenylpropanamide
• 别名: 3-(2-fluorophenyl)-N-(5-isoxazolylmethyl)-N-methyl-3-phenylpropanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2685165
• LogD (pH = 7.4): 3.268517
• Log P: 3.268517
• 摩尔折射率: 94.3743 cm^3
• 极化性: 35.566647 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.5
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6