2-[(2-fluorophenyl)methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 628351
• 分子式: C21H19FN4O2
• 平均质量: 378.3995632
• 单一同位素质量: 378.14920409
• SMILES: n1c(oc2c1ccc(C(=O)N(Cc1n[nH]c(c1)C)C)c2)Cc1c(F)cccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)oc(n2)Cc1ccccc1F)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C21H19FN4O2/c1-13-9-16(25-24-13)12-26(2)21(27)15-7-8-18-19(10-15)28-20(23-18)11-14-5-3-4-6-17(14)22/h3-10H,11-12H2,1-2H3,(H,24,25)
• InChIKey: CHWCXAYCLPHIBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-fluorophenyl)methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(2-fluorophenyl)methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(2-fluorobenzyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.482862
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.027489
• LogD (pH = 7.4): 3.0276525
• Log P: 3.0276546
• 摩尔折射率: 103.9014 cm^3
• 极化性: 39.520435 Å^3
• 极化表面积: 75.02 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: 1
• Log P: 2.71
• LOG S: -5.58
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5