N-[(4-fluorophenyl)methyl]-2-(3-methoxyphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 563735
• 分子式: C20H19FN2O4
• 平均质量: 370.3742632
• 单一同位素质量: 370.13288532
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)N(Cc1ccc(F)cc1)C
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)N(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H19FN2O4/c1-23(11-14-6-8-15(21)9-7-14)20(24)18-12-27-19(22-18)13-26-17-5-3-4-16(10-17)25-2/h3-10,12H,11,13H2,1-2H3
• InChIKey: VQBOATAYGBOGSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-2-(3-methoxyphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-2-(3-methoxyphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-(4-fluorobenzyl)-2-[(3-methoxyphenoxy)methyl]-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.948452
• LogD (pH = 7.4): 2.948452
• Log P: 2.948452
• 摩尔折射率: 96.9622 cm^3
• 极化性: 36.768517 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.26
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6