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

• ChemBase编号: 723241
• 分子式: C16H21NO3
• 平均质量: 275.34284
• 单一同位素质量: 275.15214354
• SMILES: N1(C(=O)OCC1)c1c(cc(cc1)C)CC1OCCCC1
• Canonical SMILES: Cc1ccc(c(c1)CC1CCCCO1)N1CCOC1=O
• InChI: InChI=1S/C16H21NO3/c1-12-5-6-15(17-7-9-20-16(17)18)13(10-12)11-14-4-2-3-8-19-14/h5-6,10,14H,2-4,7-9,11H2,1H3
• InChIKey: UPFLHKSPARZSMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-2-(oxan-2-ylmethyl)phenyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[4-methyl-2-(oxan-2-ylmethyl)phenyl]-1,3-oxazolidin-2-one
• 别名: 3-[4-methyl-2-(tetrahydro-2H-pyran-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): 3.110781
• LogD (pH = 7.4): 3.110781
• Log P: 3.110781
• 摩尔折射率: 76.867 cm^3
• 极化性: 29.712019 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: 3.04
• LOG S: -3.81
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3