N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 431996
• 分子式: C23H23FN4O2
• 平均质量: 406.4527232
• 单一同位素质量: 406.18050422
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)c1cc2oc(nc2cc1)Cc1c(F)cccc1
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)c1ccc2c(c1)oc(n2)Cc1ccccc1F)C
• InChI: InChI=1S/C23H23FN4O2/c1-4-28-15(3)18(14(2)27-28)13-25-23(29)17-9-10-20-21(11-17)30-22(26-20)12-16-7-5-6-8-19(16)24/h5-11H,4,12-13H2,1-3H3,(H,25,29)
• InChIKey: VXMXFRCMNBJSGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-fluorobenzyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.330016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3324137
• LogD (pH = 7.4): 3.3343363
• Log P: 3.3343608
• 摩尔折射率: 124.083 cm^3
• 极化性: 43.037827 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.72
• LOG S: -6.81
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5