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

• ChemBase编号: 624304
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(N(C2CCOC2)C)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N(C1COCC1)C
• InChI: InChI=1S/C18H24N4O3/c1-3-4-14-9-16(25-21-14)11-20-18(23)13-5-6-17(19-10-13)22(2)15-7-8-24-12-15/h5-6,9-10,15H,3-4,7-8,11-12H2,1-2H3,(H,20,23)
• InChIKey: UEUWBPLGZYWKCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.268888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.634165
• LogD (pH = 7.4): 1.7179238
• Log P: 1.7191118
• 摩尔折射率: 95.9799 cm^3
• 极化性: 35.475304 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -4.58
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5