2-(3-fluorophenoxymethyl)-4-[2-(thiophen-2-yl)azetidine-1-carbonyl]-1,3-oxazole

• ChemBase编号: 355713
• 分子式: C18H15FN2O3S
• 平均质量: 358.3867032
• 单一同位素质量: 358.07874157
• SMILES: c1(C(=O)N2C(c3sccc3)CC2)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N1CCC1c1cccs1
• InChI: InChI=1S/C18H15FN2O3S/c19-12-3-1-4-13(9-12)23-11-17-20-14(10-24-17)18(22)21-7-6-15(21)16-5-2-8-25-16/h1-5,8-10,15H,6-7,11H2
• InChIKey: FFOCGZMNFKFHOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-4-[2-(thiophen-2-yl)azetidine-1-carbonyl]-1,3-oxazole
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-4-[2-(thiophen-2-yl)azetidine-1-carbonyl]-1,3-oxazole
• 别名: 2-[(3-fluorophenoxy)methyl]-4-{[2-(2-thienyl)azetidin-1-yl]carbonyl}-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9672065
• LogD (pH = 7.4): 2.9672065
• Log P: 2.9672065
• 摩尔折射率: 89.9555 cm^3
• 极化性: 34.07482 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.62
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5