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

• ChemBase编号: 383105
• 分子式: C21H19FN4O2
• 平均质量: 378.3995632
• 单一同位素质量: 378.14920409
• SMILES: n1n(c(cc1CNC(=O)c1cc2oc(nc2cc1)Cc1c(F)cccc1)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)Cc1ccccc1F)NCc1nn(c(c1)C)C
• InChI: InChI=1S/C21H19FN4O2/c1-13-9-16(25-26(13)2)12-23-21(27)15-7-8-18-19(10-15)28-20(24-18)11-14-5-3-4-6-17(14)22/h3-10H,11-12H2,1-2H3,(H,23,27)
• InChIKey: RGDQLGHQGMQCEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.26479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9275305
• LogD (pH = 7.4): 2.927653
• Log P: 2.9276547
• 摩尔折射率: 114.2207 cm^3
• 极化性: 39.441208 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: 3.02
• LOG S: -6.18
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5