3-ethyl-1-[2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]piperidin-3-ol

• ChemBase编号: 329565
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)N1CC(O)(CCC1)CC
• Canonical SMILES: CCC1(O)CCCN(C1)C(=O)c1coc(n1)COc1cccc(c1)OC
• InChI: InChI=1S/C19H24N2O5/c1-3-19(23)8-5-9-21(13-19)18(22)16-11-26-17(20-16)12-25-15-7-4-6-14(10-15)24-2/h4,6-7,10-11,23H,3,5,8-9,12-13H2,1-2H3
• InChIKey: KDAINWWNNYQJFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.39993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6598386
• LogD (pH = 7.4): 1.6598386
• Log P: 1.6598386
• 摩尔折射率: 94.7989 cm^3
• 极化性: 36.616035 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: -0.06
• LOG S: -3.09
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 6