3-{4-methyl-2-[2-(morpholin-4-ylmethyl)phenyl]phenyl}-1,3-oxazolidin-2-one

• ChemBase编号: 736566
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(c2c(c3c(CN4CCOCC4)cccc3)cc(cc2)C)C(=O)OCC1
• Canonical SMILES: Cc1ccc(c(c1)c1ccccc1CN1CCOCC1)N1CCOC1=O
• InChI: InChI=1S/C21H24N2O3/c1-16-6-7-20(23-10-13-26-21(23)24)19(14-16)18-5-3-2-4-17(18)15-22-8-11-25-12-9-22/h2-7,14H,8-13,15H2,1H3
• InChIKey: BREYLEIKKKSCKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-methyl-2-[2-(morpholin-4-ylmethyl)phenyl]phenyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{4-methyl-2-[2-(morpholin-4-ylmethyl)phenyl]phenyl}-1,3-oxazolidin-2-one
• 别名: 3-[5-methyl-2'-(morpholin-4-ylmethyl)biphenyl-2-yl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6196735
• LogD (pH = 7.4): 3.1578243
• Log P: 3.4063315
• 摩尔折射率: 101.4861 cm^3
• 极化性: 40.426495 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.56
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4