N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 771122
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c(onc1C)C)CNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1c(C)noc1C
• InChI: InChI=1S/C17H22N4O2/c1-12-15(13(2)23-20-12)11-19-17(22)16(21-8-3-4-9-21)14-6-5-7-18-10-14/h5-7,10,16H,3-4,8-9,11H2,1-2H3,(H,19,22)
• InChIKey: LXAAPVCQENYQKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 13.67871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7603172
• LogD (pH = 7.4): 0.5160025
• Log P: 0.62939066
• 摩尔折射率: 88.3294 cm^3
• 极化性: 33.430977 Å^3
• 极化表面积: 71.26 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: 0.43
• LOG S: -0.56
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5