2-(2-fluorophenoxymethyl)-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-oxazole

• ChemBase编号: 483202
• 分子式: C18H15FN2O3S
• 平均质量: 358.3867032
• 单一同位素质量: 358.07874157
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)N1Cc2c(scc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)c1coc(n1)COc1ccccc1F
• InChI: InChI=1S/C18H15FN2O3S/c19-13-3-1-2-4-15(13)23-11-17-20-14(10-24-17)18(22)21-7-5-16-12(9-21)6-8-25-16/h1-4,6,8,10H,5,7,9,11H2
• InChIKey: JKSZPNAWMHXRTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenoxymethyl)-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-oxazole
• IUPAC传统名: 2-(2-fluorophenoxymethyl)-4-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-oxazole
• 别名: 5-({2-[(2-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0588932
• LogD (pH = 7.4): 3.0588932
• Log P: 3.0588932
• 摩尔折射率: 90.8089 cm^3
• 极化性: 34.072197 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.29
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4