N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 494908
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C1(=O)N(CC(=O)N(CC2CCN(CC2)C)CCc2ccc(cc2)OC)CCO1
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)CN1CCOC1=O)CC1CCN(CC1)C
• InChI: InChI=1S/C21H31N3O4/c1-22-10-7-18(8-11-22)15-23(20(25)16-24-13-14-28-21(24)26)12-9-17-3-5-19(27-2)6-4-17/h3-6,18H,7-16H2,1-2H3
• InChIKey: RXAPCBZWFWCVTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methyl-4-piperidinyl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.38257
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8507322
• LogD (pH = 7.4): -0.23618464
• Log P: 1.3260927
• 摩尔折射率: 107.714 cm^3
• 极化性: 41.818787 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -1.22
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7