2-(3-fluorophenoxymethyl)-N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 544982
• 分子式: C17H16FN3O3S
• 平均质量: 361.3906432
• 单一同位素质量: 361.08964061
• SMILES: c1(C(=O)N(C(c2scnc2)C)C)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N(C(c1cncs1)C)C
• InChI: InChI=1S/C17H16FN3O3S/c1-11(15-7-19-10-25-15)21(2)17(22)14-8-24-16(20-14)9-23-13-5-3-4-12(18)6-13/h3-8,10-11H,9H2,1-2H3
• InChIKey: YEWZCURNFHTGKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-fluorophenoxy)methyl]-N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]-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): 2.3138642
• LogD (pH = 7.4): 2.3139298
• Log P: 2.3139305
• 摩尔折射率: 89.9103 cm^3
• 极化性: 33.960598 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 0.08
• LOG S: -3.21
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6