N-(4-methylpyridin-3-yl)-2-{4-[(2-phenyl-1,3-oxazol-4-yl)methyl]morpholin-3-yl}acetamide

• ChemBase编号: 548933
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1c(occ1CN1C(CC(=O)Nc2c(ccnc2)C)COCC1)c1ccccc1
• Canonical SMILES: O=C(Nc1cnccc1C)CC1COCCN1Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C22H24N4O3/c1-16-7-8-23-12-20(16)25-21(27)11-19-15-28-10-9-26(19)13-18-14-29-22(24-18)17-5-3-2-4-6-17/h2-8,12,14,19H,9-11,13,15H2,1H3,(H,25,27)
• InChIKey: YENCPICIRBUFNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methylpyridin-3-yl)-2-{4-[(2-phenyl-1,3-oxazol-4-yl)methyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-(4-methylpyridin-3-yl)-2-{4-[(2-phenyl-1,3-oxazol-4-yl)methyl]morpholin-3-yl}acetamide
• 别名: N-(4-methyl-3-pyridinyl)-2-{4-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.721885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6506364
• LogD (pH = 7.4): 2.2372591
• Log P: 2.2490897
• 摩尔折射率: 120.5798 cm^3
• 极化性: 42.619415 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: 6
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.83
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6