N-methyl-2-(morpholin-3-yl)-N-(1,2-oxazol-5-ylmethyl)acetamide

• ChemBase编号: 424663
• 分子式: C11H17N3O3
• 平均质量: 239.27098
• 单一同位素质量: 239.12699142
• SMILES: C(=O)(CC1NCCOC1)N(Cc1oncc1)C
• Canonical SMILES: CN(C(=O)CC1COCCN1)Cc1ccno1
• InChI: InChI=1S/C11H17N3O3/c1-14(7-10-2-3-13-17-10)11(15)6-9-8-16-5-4-12-9/h2-3,9,12H,4-8H2,1H3
• InChIKey: JIFBSJSEPFBWEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(morpholin-3-yl)-N-(1,2-oxazol-5-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(morpholin-3-yl)-N-(1,2-oxazol-5-ylmethyl)acetamide
• 别名: N-(5-isoxazolylmethyl)-N-methyl-2-(3-morpholinyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2758148
• LogD (pH = 7.4): -1.559301
• Log P: -0.9871867
• 摩尔折射率: 61.7698 cm^3
• 极化性: 23.806047 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.21
• LOG S: -0.37
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4