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

• ChemBase编号: 579142
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(c2ncc(C(=O)NCc3onc(c3)CCC)cc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C19H26N4O3/c1-4-5-16-8-17(26-22-16)10-21-19(24)15-6-7-18(20-9-15)23-11-13(2)25-14(3)12-23/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,21,24)/t13-,14+
• InChIKey: XAVUTUHACPBFOY-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.263583
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3523583
• LogD (pH = 7.4): 2.4314203
• Log P: 2.4325352
• 摩尔折射率: 100.2819 cm^3
• 极化性: 37.309113 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: 2.79
• LOG S: -5.82
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4