2-(4-fluorophenoxymethyl)-N-[(3-methoxyphenyl)methyl]-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 430691
• 分子式: C20H19FN2O4
• 平均质量: 370.3742632
• 单一同位素质量: 370.13288532
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)N(Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1coc(n1)COc1ccc(cc1)F)C
• InChI: InChI=1S/C20H19FN2O4/c1-23(11-14-4-3-5-17(10-14)25-2)20(24)18-12-27-19(22-18)13-26-16-8-6-15(21)7-9-16/h3-10,12H,11,13H2,1-2H3
• InChIKey: MZKYLFWZSROFPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxymethyl)-N-[(3-methoxyphenyl)methyl]-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(4-fluorophenoxymethyl)-N-[(3-methoxyphenyl)methyl]-N-methyl-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-fluorophenoxy)methyl]-N-(3-methoxybenzyl)-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: 36.76814 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: 2.76
• LOG S: -3.26
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6