N-(cyclopropylmethyl)-5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 501215
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)NCC1CC1
• Canonical SMILES: O=C(c1noc(c1)COc1c(C)cccc1C)NCC1CC1
• InChI: InChI=1S/C17H20N2O3/c1-11-4-3-5-12(2)16(11)21-10-14-8-15(19-22-14)17(20)18-9-13-6-7-13/h3-5,8,13H,6-7,9-10H2,1-2H3,(H,18,20)
• InChIKey: MZLNIGLEYVCMDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(cyclopropylmethyl)-5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.177189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0921807
• LogD (pH = 7.4): 3.0921745
• Log P: 3.092181
• 摩尔折射率: 84.0808 cm^3
• 极化性: 31.447716 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.97
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6