2-(2-fluorophenoxymethyl)-N-methyl-N-(quinolin-4-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 586568
• 分子式: C22H18FN3O3
• 平均质量: 391.3950232
• 单一同位素质量: 391.13321967
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)N(Cc1c2c(ncc1)cccc2)C
• Canonical SMILES: O=C(N(Cc1ccnc2c1cccc2)C)c1coc(n1)COc1ccccc1F
• InChI: InChI=1S/C22H18FN3O3/c1-26(12-15-10-11-24-18-8-4-2-6-16(15)18)22(27)19-13-29-21(25-19)14-28-20-9-5-3-7-17(20)23/h2-11,13H,12,14H2,1H3
• InChIKey: IAERFOQUERHPAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenoxymethyl)-N-methyl-N-(quinolin-4-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-fluorophenoxymethyl)-N-methyl-N-(quinolin-4-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-fluorophenoxy)methyl]-N-methyl-N-(4-quinolinylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.232177
• LogD (pH = 7.4): 3.263364
• Log P: 3.263778
• 摩尔折射率: 104.4203 cm^3
• 极化性: 40.802536 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 2.53
• LOG S: -4.23
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5