2-{1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]piperidin-3-yl}propan-2-ol

• ChemBase编号: 852328
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)N1CC(C(O)(C)C)CCC1
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1CCCC(C1)C(O)(C)C
• InChI: InChI=1S/C20H26N2O5/c1-20(2,24)14-5-4-10-22(11-14)19(23)17-12-27-18(21-17)13-26-16-8-6-15(25-3)7-9-16/h6-9,12,14,24H,4-5,10-11,13H2,1-3H3
• InChIKey: QZUTZYGLTFWKPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]piperidin-3-yl}propan-2-ol
• IUPAC传统名: 2-{1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]piperidin-3-yl}propan-2-ol
• 别名: 2-[1-({2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)piperidin-3-yl]propan-2-ol

理论计算性质

JChem

• Acid pKa: 15.027966
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5986458
• LogD (pH = 7.4): 1.5986457
• Log P: 1.5986458
• 摩尔折射率: 99.6337 cm^3
• 极化性: 38.44746 Å^3
• 极化表面积: 85.03 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: 6
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.32
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 6