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

• ChemBase编号: 485361
• 分子式: C22H18FN3O2
• 平均质量: 375.3956232
• 单一同位素质量: 375.13830505
• SMILES: n1c(oc2c1ccc(C(=O)NCCc1ncccc1)c2)Cc1c(F)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)Cc1ccccc1F)NCCc1ccccn1
• InChI: InChI=1S/C22H18FN3O2/c23-18-7-2-1-5-15(18)14-21-26-19-9-8-16(13-20(19)28-21)22(27)25-12-10-17-6-3-4-11-24-17/h1-9,11,13H,10,12,14H2,(H,25,27)
• InChIKey: GOAWXLFVXIOYMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.455094
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2755744
• LogD (pH = 7.4): 3.3189888
• Log P: 3.3195736
• 摩尔折射率: 102.7101 cm^3
• 极化性: 40.04168 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -6.0
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6