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

• ChemBase编号: 495573
• 分子式: C21H18FN3O2S
• 平均质量: 395.4499232
• 单一同位素质量: 395.11037605
• SMILES: n1c(oc2c1ccc(C(=O)NCCc1c(ncs1)C)c2)Cc1c(F)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)Cc1ccccc1F)NCCc1scnc1C
• InChI: InChI=1S/C21H18FN3O2S/c1-13-19(28-12-24-13)8-9-23-21(26)15-6-7-17-18(10-15)27-20(25-17)11-14-4-2-3-5-16(14)22/h2-7,10,12H,8-9,11H2,1H3,(H,23,26)
• InChIKey: DGXWILFIXHFYQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.45546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4296947
• LogD (pH = 7.4): 3.4300208
• Log P: 3.4300249
• 摩尔折射率: 105.1392 cm^3
• 极化性: 40.496166 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: 2.99
• LOG S: -4.64
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6