5-ethyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 397025
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(noc(c1)CC)C(=O)NCc1ccc(N2CC(CCC2)C)cc1
• Canonical SMILES: CCc1onc(c1)C(=O)NCc1ccc(cc1)N1CCCC(C1)C
• InChI: InChI=1S/C19H25N3O2/c1-3-17-11-18(21-24-17)19(23)20-12-15-6-8-16(9-7-15)22-10-4-5-14(2)13-22/h6-9,11,14H,3-5,10,12-13H2,1-2H3,(H,20,23)
• InChIKey: RRUFCUPKHKVEEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-ethyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-ethyl-N-[4-(3-methylpiperidin-1-yl)benzyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.444077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2382593
• LogD (pH = 7.4): 3.5617201
• Log P: 3.5678976
• 摩尔折射率: 96.4316 cm^3
• 极化性: 35.65246 Å^3
• 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.19
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5