2-(1H-1,3-benzodiazol-2-yl)-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]acetamide

• ChemBase编号: 794172
• 分子式: C17H16FN3O2
• 平均质量: 313.3262432
• 单一同位素质量: 313.12265499
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)NC(c1cc(c(cc1)O)F)C
• Canonical SMILES: O=C(NC(c1ccc(c(c1)F)O)C)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H16FN3O2/c1-10(11-6-7-15(22)12(18)8-11)19-17(23)9-16-20-13-4-2-3-5-14(13)21-16/h2-8,10,22H,9H2,1H3,(H,19,23)(H,20,21)
• InChIKey: ZXHNBCHFPZTBEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-2-yl)-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-(1H-1,3-benzodiazol-2-yl)-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]acetamide
• 别名: 2-(1H-benzimidazol-2-yl)-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.392993
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5049753
• LogD (pH = 7.4): 2.6274078
• Log P: 2.6717155
• 摩尔折射率: 83.7009 cm^3
• 极化性: 33.063583 Å^3
• 极化表面积: 78.01 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: 3
• 质子供体: 3
• Log P: 2.06
• LOG S: -2.66
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4