2-[(3-chlorophenyl)methyl]-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 409751
• 分子式: C21H18ClN3O3
• 平均质量: 395.83892
• 单一同位素质量: 395.10366913
• SMILES: n1c(oc2c1ccc(C(=O)NCc1onc(c1)CC)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: CCc1noc(c1)CNC(=O)c1ccc2c(c1)oc(n2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H18ClN3O3/c1-2-16-11-17(28-25-16)12-23-21(26)14-6-7-18-19(10-14)27-20(24-18)9-13-4-3-5-15(22)8-13/h3-8,10-11H,2,9,12H2,1H3,(H,23,26)
• InChIKey: PQNMCQAOGQGZMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chlorophenyl)methyl]-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(3-chlorophenyl)methyl]-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3-chlorobenzyl)-N-[(3-ethyl-5-isoxazolyl)methyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.111509
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7965508
• LogD (pH = 7.4): 3.7965565
• Log P: 3.7965567
• 摩尔折射率: 105.8161 cm^3
• 极化性: 40.907333 Å^3
• 极化表面积: 81.16 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: 3.99
• LOG S: -6.59
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5