3-{2-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-4-methylphenyl}-1,3-oxazolidin-2-one

• ChemBase编号: 413544
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: N1(c2c(c3c4c(cc(c3)C)CC(O4)CN)cc(cc2)C)C(=O)OCC1
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1cc(C)ccc1N1CCOC1=O
• InChI: InChI=1S/C20H22N2O3/c1-12-3-4-18(22-5-6-24-20(22)23)16(8-12)17-9-13(2)7-14-10-15(11-21)25-19(14)17/h3-4,7-9,15H,5-6,10-11,21H2,1-2H3
• InChIKey: QURQIDGNQVDXSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-4-methylphenyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-4-methylphenyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-4-methylphenyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37636614
• LogD (pH = 7.4): 1.461696
• Log P: 3.3418572
• 摩尔折射率: 96.3029 cm^3
• 极化性: 38.412216 Å^3
• 极化表面积: 64.79 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: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.36
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 3