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

• ChemBase编号: 395264
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)N1CCC(NC(=O)C)CC1
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1CCC(CC1)NC(=O)C
• InChI: InChI=1S/C19H23N3O5/c1-13(23)20-14-7-9-22(10-8-14)19(24)17-11-27-18(21-17)12-26-16-5-3-15(25-2)4-6-16/h3-6,11,14H,7-10,12H2,1-2H3,(H,20,23)
• InChIKey: HMMOXACVPYJZLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.640641
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1113013
• LogD (pH = 7.4): 0.11130136
• Log P: 0.11130139
• 摩尔折射率: 96.9588 cm^3
• 极化性: 37.230064 Å^3
• 极化表面积: 93.9 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: -1.18
• LOG S: -2.23
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 6