6-(3-hydroxyazetidin-1-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 694697
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: n1c(onc1CNC(=O)c1cnc(N2CC(C2)O)cc1)C(C)C
• Canonical SMILES: OC1CN(C1)c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C15H19N5O3/c1-9(2)15-18-12(19-23-15)6-17-14(22)10-3-4-13(16-5-10)20-7-11(21)8-20/h3-5,9,11,21H,6-8H2,1-2H3,(H,17,22)
• InChIKey: XIERRSMJCIUVBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-hydroxyazetidin-1-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-(3-hydroxyazetidin-1-yl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-3-carboxamide
• 别名: 6-(3-hydroxyazetidin-1-yl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.081542
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1060879
• LogD (pH = 7.4): 1.1858827
• Log P: 1.1870061
• 摩尔折射率: 84.9933 cm^3
• 极化性: 30.913288 Å^3
• 极化表面积: 104.38 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: 6
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.52
• 极化表面积: 104.38 Å^2
• 可自由旋转的化学键: 5