N-[1-(2-methylpropanoyl)piperidin-3-yl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 568118
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)NC1CN(C(=O)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)NC(=O)c1coc(n1)COc1ccccc1)C(C)C
• InChI: InChI=1S/C20H25N3O4/c1-14(2)20(25)23-10-6-7-15(11-23)21-19(24)17-12-27-18(22-17)13-26-16-8-4-3-5-9-16/h3-5,8-9,12,14-15H,6-7,10-11,13H2,1-2H3,(H,21,24)
• InChIKey: QJCWUDNPXRAJAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methylpropanoyl)piperidin-3-yl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[1-(2-methylpropanoyl)piperidin-3-yl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-(1-isobutyrylpiperidin-3-yl)-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.320529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9698974
• LogD (pH = 7.4): 1.9698931
• Log P: 1.9698977
• 摩尔折射率: 99.4762 cm^3
• 极化性: 38.351437 Å^3
• 极化表面积: 84.67 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: 0.99
• LOG S: -2.75
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6