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

• ChemBase编号: 316949
• 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(c2nccs2)C)C)nc(oc1)COc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCc1occ(n1)C(=O)N(C(c1nccs1)C)C
• InChI: InChI=1S/C17H16FN3O3S/c1-11(16-19-7-8-25-16)21(2)17(22)14-9-24-15(20-14)10-23-13-5-3-12(18)4-6-13/h3-9,11H,10H2,1-2H3
• InChIKey: IFBXLJBSCWQZBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxymethyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(4-fluorophenoxymethyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-fluorophenoxy)methyl]-N-methyl-N-[1-(1,3-thiazol-2-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): 2.4066796
• LogD (pH = 7.4): 2.4068446
• Log P: 2.4068468
• 摩尔折射率: 89.5283 cm^3
• 极化性: 33.96128 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: 1.49
• LOG S: -3.21
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6