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

• ChemBase编号: 830762
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(N(CCO)C)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N(CCO)C
• InChI: InChI=1S/C16H22N4O3/c1-3-4-13-9-14(23-19-13)11-18-16(22)12-5-6-15(17-10-12)20(2)7-8-21/h5-6,9-10,21H,3-4,7-8,11H2,1-2H3,(H,18,22)
• InChIKey: DHCKZYNRNXCTIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.253821
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0364323
• LogD (pH = 7.4): 1.1264954
• Log P: 1.1277834
• 摩尔折射率: 88.6621 cm^3
• 极化性: 32.456688 Å^3
• 极化表面积: 91.49 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: 2
• Log P: 1.7
• LOG S: -2.97
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 8