N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-5-(phenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 579163
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(noc(c1)COc1ccccc1)C(=O)NCCc1nc2c([nH]1)c(ccc2)C
• Canonical SMILES: O=C(c1noc(c1)COc1ccccc1)NCCc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C21H20N4O3/c1-14-6-5-9-17-20(14)24-19(23-17)10-11-22-21(26)18-12-16(28-25-18)13-27-15-7-3-2-4-8-15/h2-9,12H,10-11,13H2,1H3,(H,22,26)(H,23,24)
• InChIKey: AWHYRTADZBFUQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-5-(phenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(4-methyl-3H-1,3-benzodiazol-2-yl)ethyl]-5-(phenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[2-(7-methyl-1H-benzimidazol-2-yl)ethyl]-5-(phenoxymethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.88066
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.584333
• LogD (pH = 7.4): 3.1047091
• Log P: 3.1190927
• 摩尔折射率: 104.6471 cm^3
• 极化性: 40.61545 Å^3
• 极化表面积: 93.04 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: 5
• 质子供体: 2
• Log P: 3.12
• LOG S: -5.88
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 7