5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(3-methylphenyl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 514542
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: c1(noc(c1)Cn1cnc2c1cccc2)C(=O)NCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CNC(=O)c1noc(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C20H18N4O2/c1-14-5-4-6-15(9-14)11-21-20(25)18-10-16(26-23-18)12-24-13-22-17-7-2-3-8-19(17)24/h2-10,13H,11-12H2,1H3,(H,21,25)
• InChIKey: FGHZSIARPBOZRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(3-methylphenyl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[(3-methylphenyl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-(3-methylbenzyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.30914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9076984
• LogD (pH = 7.4): 3.1846268
• Log P: 3.190261
• 摩尔折射率: 99.0542 cm^3
• 极化性: 38.019424 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.32
• LOG S: -5.42
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5