2-[(4-chlorophenyl)methyl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 514413
• 分子式: C21H19ClN4O2
• 平均质量: 394.85416
• 单一同位素质量: 394.11965355
• SMILES: c1(c([nH]nc1C)C)CNC(=O)c1cc2nc(oc2cc1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cc1nc2c(o1)ccc(c2)C(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H19ClN4O2/c1-12-17(13(2)26-25-12)11-23-21(27)15-5-8-19-18(10-15)24-20(28-19)9-14-3-6-16(22)7-4-14/h3-8,10H,9,11H2,1-2H3,(H,23,27)(H,25,26)
• InChIKey: PJBIULFCQDJDPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-benzoxazole-5-carboxamide
• 别名: 2-(4-chlorobenzyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.290103
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3123915
• LogD (pH = 7.4): 3.3151839
• Log P: 3.3152196
• 摩尔折射率: 108.7068 cm^3
• 极化性: 41.642063 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 3.75
• LOG S: -6.48
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5