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

• ChemBase编号: 784234
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(NCCO)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)NCCO
• InChI: InChI=1S/C15H20N4O3/c1-2-3-12-8-13(22-19-12)10-18-15(21)11-4-5-14(17-9-11)16-6-7-20/h4-5,8-9,20H,2-3,6-7,10H2,1H3,(H,16,17)(H,18,21)
• InChIKey: RQGYZVIOOBJPPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.273693
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.36710835
• LogD (pH = 7.4): 0.49067077
• Log P: 0.4925177
• 摩尔折射率: 84.4273 cm^3
• 极化性: 30.626085 Å^3
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.47
• LOG S: -2.67
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 8