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

• ChemBase编号: 418042
• 分子式: C17H16FN3O3S
• 平均质量: 361.3906432
• 单一同位素质量: 361.08964061
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: Fc1ccc(cc1)OCc1occ(n1)C(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C17H16FN3O3S/c1-11-19-13(10-25-11)7-21(2)17(22)15-8-24-16(20-15)9-23-14-5-3-12(18)4-6-14/h3-6,8,10H,7,9H2,1-2H3
• InChIKey: NMJUNNVPXQSKJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxymethyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(4-fluorophenoxymethyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-fluorophenoxy)methyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)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): 1.9684708
• LogD (pH = 7.4): 1.9694403
• Log P: 1.9694527
• 摩尔折射率: 89.6259 cm^3
• 极化性: 33.88229 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: 1.68
• LOG S: -3.18
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6