4-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-2-(1,2-oxazol-5-yl)phenol

• ChemBase编号: 689533
• 分子式: C17H13N3O3
• 平均质量: 307.30342
• 单一同位素质量: 307.09569129
• SMILES: n1(c(nc2c1cccc2)CO)c1cc(c2oncc2)c(cc1)O
• Canonical SMILES: OCc1nc2c(n1c1ccc(c(c1)c1ccno1)O)cccc2
• InChI: InChI=1S/C17H13N3O3/c21-10-17-19-13-3-1-2-4-14(13)20(17)11-5-6-15(22)12(9-11)16-7-8-18-23-16/h1-9,21-22H,10H2
• InChIKey: ZTBPBCAABFCNTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-2-(1,2-oxazol-5-yl)phenol
• IUPAC传统名: 4-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]-2-(1,2-oxazol-5-yl)phenol
• 别名: 4-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]-2-isoxazol-5-ylphenol

理论计算性质

JChem

• Acid pKa: 9.633653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0516508
• LogD (pH = 7.4): 2.0723436
• Log P: 2.0751617
• 摩尔折射率: 94.5416 cm^3
• 极化性: 34.938374 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.31
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 3