N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]acetamide

• ChemBase编号: 428683
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1c(noc1C(C)(C)C)NC(=O)CN1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: O=C(Nc1noc(c1)C(C)(C)C)CN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C18H28N4O3/c1-18(2,3)14-11-15(20-25-14)19-16(23)12-21-9-6-13(7-10-21)22-8-4-5-17(22)24/h11,13H,4-10,12H2,1-3H3,(H,19,20,23)
• InChIKey: VGVYULPLDCCLJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]acetamide
• 别名: N-(5-tert-butylisoxazol-3-yl)-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.051195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.333207
• LogD (pH = 7.4): 0.9872128
• Log P: 1.0072185
• 摩尔折射率: 97.2665 cm^3
• 极化性: 36.371437 Å^3
• 极化表面积: 78.68 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: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.58
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5