N-[(3-propyl-1,2-oxazol-5-yl)methyl]-6-(pyrrolidin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 565919
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(N2CCCC2)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCCC1
• InChI: InChI=1S/C17H22N4O2/c1-2-5-14-10-15(23-20-14)12-19-17(22)13-6-7-16(18-11-13)21-8-3-4-9-21/h6-7,10-11H,2-5,8-9,12H2,1H3,(H,19,22)
• InChIKey: DLUTUPJCMQLLQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-propyl-1,2-oxazol-5-yl)methyl]-6-(pyrrolidin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[(3-propyl-1,2-oxazol-5-yl)methyl]-6-(pyrrolidin-1-yl)pyridine-3-carboxamide
• 别名: N-[(3-propyl-5-isoxazolyl)methyl]-6-(1-pyrrolidinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.273441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1344464
• LogD (pH = 7.4): 2.222428
• Log P: 2.2236829
• 摩尔折射率: 89.9108 cm^3
• 极化性: 32.920902 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -5.34
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4