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

• ChemBase编号: 412260
• 分子式: C21H18FN3O3
• 平均质量: 379.3843232
• 单一同位素质量: 379.13321967
• SMILES: n1c(oc2c1ccc(C(=O)N(C(c1nocc1)C)C)c2)Cc1c(F)cccc1
• Canonical SMILES: CC(N(C(=O)c1ccc2c(c1)oc(n2)Cc1ccccc1F)C)c1ccon1
• InChI: InChI=1S/C21H18FN3O3/c1-13(17-9-10-27-24-17)25(2)21(26)15-7-8-18-19(11-15)28-20(23-18)12-14-5-3-4-6-16(14)22/h3-11,13H,12H2,1-2H3
• InChIKey: LRRGJWWHJHCAJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4572167
• LogD (pH = 7.4): 3.457219
• Log P: 3.457219
• 摩尔折射率: 101.0002 cm^3
• 极化性: 38.788857 Å^3
• 极化表面积: 72.37 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: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.16
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5