N-cyclopentyl-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 626340
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)NC1CCCC1
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)NC1CCCC1
• InChI: InChI=1S/C18H22N2O4/c1-12-7-8-15(16(9-12)22-2)23-11-17-20-14(10-24-17)18(21)19-13-5-3-4-6-13/h7-10,13H,3-6,11H2,1-2H3,(H,19,21)
• InChIKey: OVCKRIFIIZYXGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-cyclopentyl-2-[(2-methoxy-4-methylphenoxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.336856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7257242
• LogD (pH = 7.4): 2.7257197
• Log P: 2.7257242
• 摩尔折射率: 88.6909 cm^3
• 极化性: 34.055305 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: 3.03
• LOG S: -4.43
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5