N-[3-(aminomethyl)-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]pyridine-2-carboxamide

• ChemBase编号: 394887
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1c(noc1c1cc(NC(=O)c2ncccc2)cc(c1)CN)C1COCC1
• Canonical SMILES: NCc1cc(NC(=O)c2ccccn2)cc(c1)c1onc(n1)C1CCOC1
• InChI: InChI=1S/C19H19N5O3/c20-10-12-7-14(19-23-17(24-27-19)13-4-6-26-11-13)9-15(8-12)22-18(25)16-3-1-2-5-21-16/h1-3,5,7-9,13H,4,6,10-11,20H2,(H,22,25)
• InChIKey: RTVNKNXVCBXTOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(aminomethyl)-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]pyridine-2-carboxamide
• IUPAC传统名: N-[3-(aminomethyl)-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]pyridine-2-carboxamide
• 别名: N-{3-(aminomethyl)-5-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.614949
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2553585
• LogD (pH = 7.4): 0.2460304
• Log P: 1.7321439
• 摩尔折射率: 111.8738 cm^3
• 极化性: 38.061275 Å^3
• 极化表面积: 116.16 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: 7
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.41
• 极化表面积: 116.16 Å^2
• 可自由旋转的化学键: 5