(1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1H-1,3-benzodiazol-2-yl)methanol

• ChemBase编号: 404854
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: c1(nc(Cn2c(nc3c2cccc3)CO)c(o1)C)c1c(ccs1)C
• Canonical SMILES: OCc1nc2c(n1Cc1nc(oc1C)c1sccc1C)cccc2
• InChI: InChI=1S/C18H17N3O2S/c1-11-7-8-24-17(11)18-20-14(12(2)23-18)9-21-15-6-4-3-5-13(15)19-16(21)10-22/h3-8,22H,9-10H2,1-2H3
• InChIKey: SQDKDCQAAMQPQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1H-1,3-benzodiazol-2-yl)methanol
• IUPAC传统名: (1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1,3-benzodiazol-2-yl)methanol
• 别名: (1-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}-1H-benzimidazol-2-yl)methanol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.75
• LOG S: -4.88
• 极化表面积: 64.08 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.968055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0065734
• LogD (pH = 7.4): 3.0511327
• Log P: 3.0517342
• 摩尔折射率: 102.9903 cm^3
• 极化性: 36.90416 Å^3
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 4