N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 373891
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: n1c(oc2c1cc(C(=O)NCCN1C(=O)OCC1)cc2)CCc1ccccc1
• Canonical SMILES: O=C1OCCN1CCNC(=O)c1ccc2c(c1)nc(o2)CCc1ccccc1
• InChI: InChI=1S/C21H21N3O4/c25-20(22-10-11-24-12-13-27-21(24)26)16-7-8-18-17(14-16)23-19(28-18)9-6-15-4-2-1-3-5-15/h1-5,7-8,14H,6,9-13H2,(H,22,25)
• InChIKey: XYEOQNQYVNOVRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• 别名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.03
• LOG S: -4.92
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5

JChem

• LogD (pH = 5.5): 2.4894586
• LogD (pH = 7.4): 2.48946
• Log P: 2.48946
• 摩尔折射率: 102.4067 cm^3
• 极化性: 40.16811 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.48527
• 质子受体: 3
• 质子供体: 1