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

• ChemBase编号: 676984
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(N(CC)C)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N(CC)C
• InChI: InChI=1S/C16H22N4O2/c1-4-6-13-9-14(22-19-13)11-18-16(21)12-7-8-15(17-10-12)20(3)5-2/h7-10H,4-6,11H2,1-3H3,(H,18,21)
• InChIKey: KHQFQIKSVGQCMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.0784276
• LogD (pH = 7.4): 2.1733277
• Log P: 2.1746933
• 摩尔折射率: 87.1184 cm^3
• 极化性: 31.805529 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.279831
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.63
• LOG S: -4.87
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4