N-[3-(5-methyl-4-{[2-(morpholin-4-yl)propanamido]methyl}-1,3-oxazol-2-yl)phenyl]pyridine-2-carboxamide

• ChemBase编号: 865975
• 分子式: C24H27N5O4
• 平均质量: 449.50228
• 单一同位素质量: 449.20630437
• SMILES: n1c(oc(c1CNC(=O)C(N1CCOCC1)C)C)c1cc(NC(=O)c2ncccc2)ccc1
• Canonical SMILES: O=C(C(N1CCOCC1)C)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccccn1
• InChI: InChI=1S/C24H27N5O4/c1-16(29-10-12-32-13-11-29)22(30)26-15-21-17(2)33-24(28-21)18-6-5-7-19(14-18)27-23(31)20-8-3-4-9-25-20/h3-9,14,16H,10-13,15H2,1-2H3,(H,26,30)(H,27,31)
• InChIKey: HVRSEGJCWBKQAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-methyl-4-{[2-(morpholin-4-yl)propanamido]methyl}-1,3-oxazol-2-yl)phenyl]pyridine-2-carboxamide
• IUPAC传统名: N-[3-(5-methyl-4-{[2-(morpholin-4-yl)propanamido]methyl}-1,3-oxazol-2-yl)phenyl]pyridine-2-carboxamide
• 别名: N-{3-[5-methyl-4-({[2-(4-morpholinyl)propanoyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.910006
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3858503
• LogD (pH = 7.4): 1.6624076
• Log P: 1.6673807
• 摩尔折射率: 134.4157 cm^3
• 极化性: 47.506584 Å^3
• 极化表面积: 109.59 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: 7
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.61
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 7