2-(3-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 827435
• 分子式: C23H19FN2O3
• 平均质量: 390.4069632
• 单一同位素质量: 390.1379707
• SMILES: n1c(oc2c1cc(C(=O)NCCc1ccc(cc1)OC)cc2)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1ccc2c(c1)nc(o2)c1cccc(c1)F
• InChI: InChI=1S/C23H19FN2O3/c1-28-19-8-5-15(6-9-19)11-12-25-22(27)16-7-10-21-20(14-16)26-23(29-21)17-3-2-4-18(24)13-17/h2-10,13-14H,11-12H2,1H3,(H,25,27)
• InChIKey: WWCMRFUSKHBNOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.493946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4171166
• LogD (pH = 7.4): 4.417117
• Log P: 4.417117
• 摩尔折射率: 117.847 cm^3
• 极化性: 42.380737 Å^3
• 极化表面积: 64.36 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: 4.96
• LOG S: -6.5
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5