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

• ChemBase编号: 457267
• 分子式: C19H18N2O3S2
• 平均质量: 386.48782
• 单一同位素质量: 386.07588445
• SMILES: c1(C(=O)N2Cc3c(scc3)CC2)noc(c1)COc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C19H18N2O3S2/c1-25-18-5-3-2-4-16(18)23-12-14-10-15(20-24-14)19(22)21-8-6-17-13(11-21)7-9-26-17/h2-5,7,9-10H,6,8,11-12H2,1H3
• InChIKey: MEWVQEJRARIBOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(methylsulfanyl)phenoxymethyl]-3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,2-oxazole
• IUPAC传统名: 5-[2-(methylsulfanyl)phenoxymethyl]-3-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,2-oxazole
• 别名: 5-[(5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolyl)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): 3.8138971
• LogD (pH = 7.4): 3.8138971
• Log P: 3.8138971
• 摩尔折射率: 104.6345 cm^3
• 极化性: 39.22427 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: 3.1
• LOG S: -5.29
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4