N-[2-(diethylamino)ethyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 789866
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: n1c(oc2c1ccc(C(=O)NCCN(CC)CC)c2)Cc1c(F)cccc1
• Canonical SMILES: CCN(CCNC(=O)c1ccc2c(c1)oc(n2)Cc1ccccc1F)CC
• InChI: InChI=1S/C21H24FN3O2/c1-3-25(4-2)12-11-23-21(26)16-9-10-18-19(13-16)27-20(24-18)14-15-7-5-6-8-17(15)22/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,23,26)
• InChIKey: FTJUAWGBYHUOIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.442786
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.005112991
• LogD (pH = 7.4): 1.5784557
• Log P: 3.2265487
• 摩尔折射率: 103.5935 cm^3
• 极化性: 40.239086 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.14
• LOG S: -4.3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5