6-(morpholin-4-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 508846
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(N2CCOCC2)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCOCC1
• InChI: InChI=1S/C17H22N4O3/c1-2-3-14-10-15(24-20-14)12-19-17(22)13-4-5-16(18-11-13)21-6-8-23-9-7-21/h4-5,10-11H,2-3,6-9,12H2,1H3,(H,19,22)
• InChIKey: GSYSKZLRWVDNRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(morpholin-4-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(morpholin-4-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• 别名: 6-(4-morpholinyl)-N-[(3-propyl-5-isoxazolyl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.264654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5182643
• LogD (pH = 7.4): 1.5982559
• Log P: 1.599385
• 摩尔折射率: 91.4443 cm^3
• 极化性: 33.642532 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -4.5
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4