N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 726980
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: C1(=O)N(CC(=O)NCC2CCN(Cc3oc(cc3)C)CC2)CCO1
• Canonical SMILES: O=C(CN1CCOC1=O)NCC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C17H25N3O4/c1-13-2-3-15(24-13)11-19-6-4-14(5-7-19)10-18-16(21)12-20-8-9-23-17(20)22/h2-3,14H,4-12H2,1H3,(H,18,21)
• InChIKey: QXMZWUTYRJPNDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.968726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.660805
• LogD (pH = 7.4): -0.9131853
• Log P: 0.23123471
• 摩尔折射率: 89.1397 cm^3
• 极化性: 34.29012 Å^3
• 极化表面积: 75.02 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: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.13
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6