2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 331986
• 分子式: C22H23N3O6
• 平均质量: 425.43452
• 单一同位素质量: 425.15868547
• SMILES: n1c(oc2c1ccc(C(=O)NCCN1C(=O)OCC1)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C22H23N3O6/c1-28-17-6-3-14(11-19(17)29-2)12-20-24-16-5-4-15(13-18(16)31-20)21(26)23-7-8-25-9-10-30-22(25)27/h3-6,11,13H,7-10,12H2,1-2H3,(H,23,26)
• InChIKey: OAUUHUMYOJAZNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3,4-dimethoxybenzyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.442984
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7295462
• LogD (pH = 7.4): 1.7295488
• Log P: 1.7295488
• 摩尔折射率: 110.7321 cm^3
• 极化性: 43.472202 Å^3
• 极化表面积: 103.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.3
• 极化表面积: 103.13 Å^2
• 可自由旋转的化学键: 6