ethyl 2-[4-(acetamidomethyl)piperidin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 601075
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: n1c(N2CCC(CNC(=O)C)CC2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCC(CC1)CNC(=O)C
• InChI: InChI=1S/C14H21N3O4/c1-3-20-13(19)12-9-21-14(16-12)17-6-4-11(5-7-17)8-15-10(2)18/h9,11H,3-8H2,1-2H3,(H,15,18)
• InChIKey: QOHXCMBZFFOXHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(acetamidomethyl)piperidin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[4-(acetamidomethyl)piperidin-1-yl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-{4-[(acetylamino)methyl]-1-piperidinyl}-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.776697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9441914
• LogD (pH = 7.4): 0.94419146
• Log P: 0.74419147
• 摩尔折射率: 76.7148 cm^3
• 极化性: 29.034859 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: -0.27
• LOG S: -2.43
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6