3-[(3-fluorophenyl)methyl]-N-(naphthalen-1-ylmethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 372326
• 分子式: C22H17FN2O2
• 平均质量: 360.3809832
• 单一同位素质量: 360.12740601
• SMILES: c1(cc(no1)Cc1cc(F)ccc1)C(=O)NCc1c2c(ccc1)cccc2
• Canonical SMILES: Fc1cccc(c1)Cc1noc(c1)C(=O)NCc1cccc2c1cccc2
• InChI: InChI=1S/C22H17FN2O2/c23-18-9-3-5-15(11-18)12-19-13-21(27-25-19)22(26)24-14-17-8-4-7-16-6-1-2-10-20(16)17/h1-11,13H,12,14H2,(H,24,26)
• InChIKey: IPHAUTVFDQKIDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-fluorophenyl)methyl]-N-(naphthalen-1-ylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(3-fluorophenyl)methyl]-N-(naphthalen-1-ylmethyl)-1,2-oxazole-5-carboxamide
• 别名: 3-(3-fluorobenzyl)-N-(1-naphthylmethyl)-5-isoxazolecarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 5.0
• LOG S: -6.22
• 极化表面积: 55.13 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.401425
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1544695
• LogD (pH = 7.4): 4.1544323
• Log P: 4.1544704
• 摩尔折射率: 101.9452 cm^3
• 极化性: 39.08731 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5