1-(2-methoxyacetyl)-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 443571
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: N1(C(=O)COC)CC(C(=O)NCc2noc(c2)CC(C)C)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCc1noc(c1)CC(C)C
• InChI: InChI=1S/C17H27N3O4/c1-12(2)7-15-8-14(19-24-15)9-18-17(22)13-5-4-6-20(10-13)16(21)11-23-3/h8,12-13H,4-7,9-11H2,1-3H3,(H,18,22)
• InChIKey: UUKDIIINVPPLMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}piperidine-3-carboxamide
• 别名: N-[(5-isobutyl-3-isoxazolyl)methyl]-1-(methoxyacetyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.79614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51285464
• LogD (pH = 7.4): 0.5128555
• Log P: 0.5128557
• 摩尔折射率: 90.0152 cm^3
• 极化性: 34.45912 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.97
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7