N-[1-(hydroxymethyl)cyclopentyl]-2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 787942
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)NC1(CO)CCCC1
• Canonical SMILES: OCC1(CCCC1)NC(=O)c1coc(n1)COc1ccc(cc1)OC
• InChI: InChI=1S/C18H22N2O5/c1-23-13-4-6-14(7-5-13)24-11-16-19-15(10-25-16)17(22)20-18(12-21)8-2-3-9-18/h4-7,10,21H,2-3,8-9,11-12H2,1H3,(H,20,22)
• InChIKey: LLBOEXTXGWNOCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.430825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4459695
• LogD (pH = 7.4): 1.4459659
• Log P: 1.4459695
• 摩尔折射率: 89.8316 cm^3
• 极化性: 34.78422 Å^3
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.18
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 7