2-(3-fluorophenoxymethyl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 757675
• 分子式: C17H19FN2O4
• 平均质量: 334.3421632
• 单一同位素质量: 334.13288532
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N(CC1(CC1)CO)C
• Canonical SMILES: OCC1(CC1)CN(C(=O)c1coc(n1)COc1cccc(c1)F)C
• InChI: InChI=1S/C17H19FN2O4/c1-20(10-17(11-21)5-6-17)16(22)14-8-24-15(19-14)9-23-13-4-2-3-12(18)7-13/h2-4,7-8,21H,5-6,9-11H2,1H3
• InChIKey: DLCKTGLEYLMQPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-fluorophenoxy)methyl]-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.070459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2594571
• LogD (pH = 7.4): 1.2594571
• Log P: 1.2594571
• 摩尔折射率: 84.0012 cm^3
• 极化性: 31.985481 Å^3
• 极化表面积: 75.8 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: 1
• Log P: -0.53
• LOG S: -2.5
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7