N-({1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

• ChemBase编号: 539320
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c1(onc(c1)CC)CN1CC(=CCC1)CNC(=O)C
• Canonical SMILES: CCc1noc(c1)CN1CCC=C(C1)CNC(=O)C
• InChI: InChI=1S/C14H21N3O2/c1-3-13-7-14(19-16-13)10-17-6-4-5-12(9-17)8-15-11(2)18/h5,7H,3-4,6,8-10H2,1-2H3,(H,15,18)
• InChIKey: JPJSPUJAAKFRLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)acetamide
• 别名: N-({1-[(3-ethylisoxazol-5-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.048204
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4359789
• LogD (pH = 7.4): 0.101800725
• Log P: 0.350002
• 摩尔折射率: 75.4012 cm^3
• 极化性: 28.257586 Å^3

Provided by Chembridge

• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.33