N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetamide

• ChemBase编号: 855282
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)NC(c1ccc(cc1)F)CO
• Canonical SMILES: OCC(c1ccc(cc1)F)NC(=O)COCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C19H20FN3O3/c1-12-2-7-15-16(8-12)22-18(21-15)10-26-11-19(25)23-17(9-24)13-3-5-14(20)6-4-13/h2-8,17,24H,9-11H2,1H3,(H,21,22)(H,23,25)
• InChIKey: XAZAWHQUWLVLQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]acetamide
• 别名: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetamide

理论计算性质

JChem

• Acid pKa: 11.307666
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.742569
• LogD (pH = 7.4): 1.8517735
• Log P: 1.8534255
• 摩尔折射率: 94.4988 cm^3
• 极化性: 37.38344 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.38
• LOG S: -3.84
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 7