5-(4-acetylphenoxymethyl)-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 472116
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)NCCN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CCNC(=O)c1noc(c1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H25N3O5/c1-14(24)15-4-6-17(7-5-15)27-13-18-11-19(22-28-18)20(26)21-8-10-23-9-2-3-16(25)12-23/h4-7,11,16,25H,2-3,8-10,12-13H2,1H3,(H,21,26)
• InChIKey: UKAICGAODYDKJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-acetylphenoxymethyl)-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-acetylphenoxymethyl)-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-acetylphenoxy)methyl]-N-[2-(3-hydroxy-1-piperidinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.164351
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3201382
• LogD (pH = 7.4): 0.30224577
• Log P: 0.63651544
• 摩尔折射率: 103.9818 cm^3
• 极化性: 39.364956 Å^3
• 极化表面积: 104.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.12
• 极化表面积: 104.9 Å^2
• 可自由旋转的化学键: 8