3-[4-methyl-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]-1,3-oxazolidin-2-one

• ChemBase编号: 325015
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: N1(c2c(c3c4c(CNCC4)ccc3)cc(cc2)C)C(=O)OCC1
• Canonical SMILES: Cc1ccc(c(c1)c1cccc2c1CCNC2)N1CCOC1=O
• InChI: InChI=1S/C19H20N2O2/c1-13-5-6-18(21-9-10-23-19(21)22)17(11-13)16-4-2-3-14-12-20-8-7-15(14)16/h2-6,11,20H,7-10,12H2,1H3
• InChIKey: HOWZZKGOEOSLNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[4-methyl-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]-1,3-oxazolidin-2-one
• 别名: 3-[4-methyl-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12147029
• LogD (pH = 7.4): 1.2780808
• Log P: 3.2816725
• 摩尔折射率: 90.4265 cm^3
• 极化性: 35.986725 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.24
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2