3-(3-fluorophenyl)-5-[5-(methoxymethyl)thiophene-2-carbonyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 836984
• 分子式: C19H17FN2O3S
• 平均质量: 372.4132832
• 单一同位素质量: 372.09439163
• SMILES: c12c(noc2CCN(C(=O)c2sc(cc2)COC)C1)c1cc(F)ccc1
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C19H17FN2O3S/c1-24-11-14-5-6-17(26-14)19(23)22-8-7-16-15(10-22)18(21-25-16)12-3-2-4-13(20)9-12/h2-6,9H,7-8,10-11H2,1H3
• InChIKey: QLOGULYTNUHYSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-5-[5-(methoxymethyl)thiophene-2-carbonyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(3-fluorophenyl)-5-[5-(methoxymethyl)thiophene-2-carbonyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(3-fluorophenyl)-5-{[5-(methoxymethyl)-2-thienyl]carbonyl}-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.18832
• LogD (pH = 7.4): 3.1883202
• Log P: 3.1883202
• 摩尔折射率: 97.5036 cm^3
• 极化性: 37.22329 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: 2.88
• LOG S: -4.11
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3