N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1-(2-methoxyacetyl)-N-methylpiperidine-3-carboxamide

• ChemBase编号: 767042
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: C(=O)(C1CN(C(=O)COC)CCC1)N(Cc1noc(c1)C1CC1)C
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N(Cc1noc(c1)C1CC1)C
• InChI: InChI=1S/C17H25N3O4/c1-19(10-14-8-15(24-18-14)12-5-6-12)17(22)13-4-3-7-20(9-13)16(21)11-23-2/h8,12-13H,3-7,9-11H2,1-2H3
• InChIKey: AUVCFRGLVRUJJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1-(2-methoxyacetyl)-N-methylpiperidine-3-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1-(2-methoxyacetyl)-N-methylpiperidine-3-carboxamide
• 别名: N-[(5-cyclopropyl-3-isoxazolyl)methyl]-1-(methoxyacetyl)-N-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 19.830074
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.09381006
• LogD (pH = 7.4): -0.09380908
• Log P: -0.09380907
• 摩尔折射率: 88.4317 cm^3
• 极化性: 33.745106 Å^3
• 极化表面积: 75.88 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: 0
• Log P: -0.17
• LOG S: -2.81
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6