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

• ChemBase编号: 613761
• 分子式: C21H16FN3O3
• 平均质量: 377.3684432
• 单一同位素质量: 377.11756961
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C21H16FN3O3/c22-16-5-3-6-17(9-16)27-13-20-25-19(12-28-20)21(26)24-11-14-8-15-4-1-2-7-18(15)23-10-14/h1-10,12H,11,13H2,(H,24,26)
• InChIKey: LNWAMDZZJKAADI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.140688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0207055
• LogD (pH = 7.4): 3.0398448
• Log P: 3.040102
• 摩尔折射率: 99.5236 cm^3
• 极化性: 38.964153 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -5.31
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6