N-cyclohexyl-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 724830
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)NC1CCCCC1
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C18H22N2O4/c1-22-14-8-5-9-15(10-14)23-12-17-20-16(11-24-17)18(21)19-13-6-3-2-4-7-13/h5,8-11,13H,2-4,6-7,12H2,1H3,(H,19,21)
• InChIKey: KXMIHGSBXFJARL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-cyclohexyl-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-cyclohexyl-2-[(3-methoxyphenoxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.33686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6568713
• LogD (pH = 7.4): 2.656867
• Log P: 2.6568716
• 摩尔折射率: 88.2507 cm^3
• 极化性: 34.12898 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 3.44
• LOG S: -3.91
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5