2-(4-methoxyphenoxymethyl)-N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 753019
• 分子式: C22H22N4O4
• 平均质量: 406.43448
• 单一同位素质量: 406.1641052
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)N(Cc1nc2c([nH]1)c(ccc2)C)C
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N(Cc1nc2c([nH]1)c(C)ccc2)C
• InChI: InChI=1S/C22H22N4O4/c1-14-5-4-6-17-21(14)25-19(23-17)11-26(2)22(27)18-12-30-20(24-18)13-29-16-9-7-15(28-3)8-10-16/h4-10,12H,11,13H2,1-3H3,(H,23,25)
• InChIKey: MUOSLYYIQIRIFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenoxymethyl)-N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(4-methoxyphenoxymethyl)-N-methyl-N-[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-methoxyphenoxy)methyl]-N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.853679
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3317049
• LogD (pH = 7.4): 2.6716273
• Log P: 2.678596
• 摩尔折射率: 110.0245 cm^3
• 极化性: 43.13292 Å^3
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.11
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 6