3-[4-methyl-2-(oxolan-2-ylmethyl)phenyl]-1,3-oxazolidin-2-one

• ChemBase编号: 390618
• 分子式: C15H19NO3
• 平均质量: 261.31626
• 单一同位素质量: 261.13649347
• SMILES: N1(C(=O)OCC1)c1c(cc(cc1)C)CC1OCCC1
• Canonical SMILES: Cc1ccc(c(c1)CC1CCCO1)N1CCOC1=O
• InChI: InChI=1S/C15H19NO3/c1-11-4-5-14(16-6-8-19-15(16)17)12(9-11)10-13-3-2-7-18-13/h4-5,9,13H,2-3,6-8,10H2,1H3
• InChIKey: WATCPCOAVNAXAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-2-(oxolan-2-ylmethyl)phenyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[4-methyl-2-(oxolan-2-ylmethyl)phenyl]-1,3-oxazolidin-2-one
• 别名: 3-[4-methyl-2-(tetrahydrofuran-2-ylmethyl)phenyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6662123
• LogD (pH = 7.4): 2.6662123
• Log P: 2.6662123
• 摩尔折射率: 72.266 cm^3
• 极化性: 27.873878 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.22
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3