N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 785570
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)NCc1nc2c([nH]1)cc(c(c2)C)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1)NCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C21H20N4O3/c1-13-8-16-17(9-14(13)2)24-19(23-16)10-22-21(26)18-11-28-20(25-18)12-27-15-6-4-3-5-7-15/h3-9,11H,10,12H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: VHVTVASTGPKOCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.732117
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7472224
• LogD (pH = 7.4): 3.118031
• Log P: 3.1260128
• 摩尔折射率: 103.7058 cm^3
• 极化性: 40.53031 Å^3
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.96
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6