N-methyl-N-(2-methylpropyl)-3-(naphthalen-1-ylmethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 337255
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c1(C(=O)N(CC(C)C)C)cc(no1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CC(CN(C(=O)c1onc(c1)Cc1cccc2c1cccc2)C)C
• InChI: InChI=1S/C20H22N2O2/c1-14(2)13-22(3)20(23)19-12-17(21-24-19)11-16-9-6-8-15-7-4-5-10-18(15)16/h4-10,12,14H,11,13H2,1-3H3
• InChIKey: QFJWEGLDEOLRHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7552743
• LogD (pH = 7.4): 3.7552748
• Log P: 3.7552748
• 摩尔折射率: 95.7571 cm^3
• 极化性: 37.23102 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.77
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4