3-[2-(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)-2-oxoethyl]-1,3-oxazolidin-2-one

• ChemBase编号: 395333
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)CN2C(=O)OCC2)C(c2ccc(CN(C)C)cc2)CCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCN1C(=O)CN1CCOC1=O)C
• InChI: InChI=1S/C18H25N3O3/c1-19(2)12-14-5-7-15(8-6-14)16-4-3-9-21(16)17(22)13-20-10-11-24-18(20)23/h5-8,16H,3-4,9-13H2,1-2H3
• InChIKey: QISJIPQWKXDHHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)-2-oxoethyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)-2-oxoethyl]-1,3-oxazolidin-2-one
• 别名: 3-[2-(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)-2-oxoethyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.307816
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0422983
• LogD (pH = 7.4): -0.41204727
• Log P: 1.1146573
• 摩尔折射率: 91.9806 cm^3
• 极化性: 35.605843 Å^3
• 极化表面积: 53.09 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: 1.25
• LOG S: -2.68
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5