2-(3-fluorophenoxymethyl)-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 701320
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NC(Cc1nc(ccc1)C)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NC(Cc1cccc(n1)C)C
• InChI: InChI=1S/C20H20FN3O3/c1-13-5-3-7-16(22-13)9-14(2)23-20(25)18-11-27-19(24-18)12-26-17-8-4-6-15(21)10-17/h3-8,10-11,14H,9,12H2,1-2H3,(H,23,25)
• InChIKey: XNHSZWTUOCPVEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-fluorophenoxy)methyl]-N-[1-methyl-2-(6-methyl-2-pyridinyl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.335447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3448575
• LogD (pH = 7.4): 2.5282614
• Log P: 2.5312047
• 摩尔折射率: 96.6329 cm^3
• 极化性: 36.953148 Å^3
• 极化表面积: 77.25 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: 3.01
• LOG S: -5.05
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7