N-[(5-methylfuran-2-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 746923
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)NCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNC(=O)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C17H21N3O3/c1-13-4-5-15(23-13)12-19-17(21)16(14-3-2-6-18-11-14)20-7-9-22-10-8-20/h2-6,11,16H,7-10,12H2,1H3,(H,19,21)
• InChIKey: SEBYJDMPLKQYMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[(5-methyl-2-furyl)methyl]-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.807852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50866324
• LogD (pH = 7.4): 0.56860596
• Log P: 0.56942385
• 摩尔折射率: 86.2203 cm^3
• 极化性: 33.24943 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -0.55
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5