3-{2-[3-(2-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 501655
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: C1(=O)N(CC(=O)N2CC(COc3c(C)cccc3)CCC2)CCO1
• Canonical SMILES: O=C(N1CCCC(C1)COc1ccccc1C)CN1CCOC1=O
• InChI: InChI=1S/C18H24N2O4/c1-14-5-2-3-7-16(14)24-13-15-6-4-8-19(11-15)17(21)12-20-9-10-23-18(20)22/h2-3,5,7,15H,4,6,8-13H2,1H3
• InChIKey: RZQXASGYGMGPJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(2-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[3-(2-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-(2-{3-[(2-methylphenoxy)methyl]-1-piperidinyl}-2-oxoethyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.385036
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6510129
• LogD (pH = 7.4): 1.6510129
• Log P: 1.6510129
• 摩尔折射率: 89.3587 cm^3
• 极化性: 34.708584 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.69
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5