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

• ChemBase编号: 442446
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: n1c(onc1CNC(=O)c1cnc(N2CCOCC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N1CCOCC1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C16H21N5O3/c1-11(2)16-19-13(20-24-16)10-18-15(22)12-3-4-14(17-9-12)21-5-7-23-8-6-21/h3-4,9,11H,5-8,10H2,1-2H3,(H,18,22)
• InChIKey: IECCOJDYCNWJTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184869
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6171297
• LogD (pH = 7.4): 1.6980342
• Log P: 1.6991748
• 摩尔折射率: 90.0743 cm^3
• 极化性: 32.809113 Å^3
• 极化表面积: 93.38 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: 1
• Log P: 0.6
• LOG S: -2.13
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 5