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

• ChemBase编号: 506042
• 分子式: C21H18FN3O2S
• 平均质量: 395.4499232
• 单一同位素质量: 395.11037605
• SMILES: n1c(csc1C)C(NC(=O)c1cc2oc(nc2cc1)Cc1c(F)cccc1)C
• Canonical SMILES: Cc1scc(n1)C(NC(=O)c1ccc2c(c1)oc(n2)Cc1ccccc1F)C
• InChI: InChI=1S/C21H18FN3O2S/c1-12(18-11-28-13(2)24-18)23-21(26)15-7-8-17-19(9-15)27-20(25-17)10-14-5-3-4-6-16(14)22/h3-9,11-12H,10H2,1-2H3,(H,23,26)
• InChIKey: YKLYXVWKARIBCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3362255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.649997
• LogD (pH = 7.4): 3.650844
• Log P: 3.650855
• 摩尔折射率: 104.3106 cm^3
• 极化性: 40.496258 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.02
• LOG S: -6.2
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5