N-methyl-2-(morpholin-4-yl)-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-2-(pyridin-3-yl)acetamide

• ChemBase编号: 512303
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)N(Cc1noc(c1)C(C)C)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N(Cc1noc(c1)C(C)C)C
• InChI: InChI=1S/C19H26N4O3/c1-14(2)17-11-16(21-26-17)13-22(3)19(24)18(15-5-4-6-20-12-15)23-7-9-25-10-8-23/h4-6,11-12,14,18H,7-10,13H2,1-3H3
• InChIKey: KEIITIUWFLDGGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(morpholin-4-yl)-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[(5-isopropyl-3-isoxazolyl)methyl]-N-methyl-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9770277
• LogD (pH = 7.4): 1.0651251
• Log P: 1.0663657
• 摩尔折射率: 98.6415 cm^3
• 极化性: 37.894768 Å^3
• 极化表面积: 71.7 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: 0
• Log P: 0.08
• LOG S: -1.89
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6