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

• ChemBase编号: 833724
• 分子式: C18H17FN2O3S
• 平均质量: 360.4025832
• 单一同位素质量: 360.09439163
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N(Cc1sccc1C)C
• InChI: InChI=1S/C18H17FN2O3S/c1-12-6-7-25-16(12)9-21(2)18(22)15-10-24-17(20-15)11-23-14-5-3-4-13(19)8-14/h3-8,10H,9,11H2,1-2H3
• InChIKey: ONQCXSTVIFHLCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-fluorophenoxy)methyl]-N-methyl-N-[(3-methyl-2-thienyl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.532426
• LogD (pH = 7.4): 3.532426
• Log P: 3.532426
• 摩尔折射率: 92.4301 cm^3
• 极化性: 34.705147 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.24
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6