N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(1,2-oxazolidin-2-yl)propanamide

• ChemBase编号: 550610
• 分子式: C15H19FN4O2
• 平均质量: 306.3353632
• 单一同位素质量: 306.14920409
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)CCN1OCCC1)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)CCN1CCCO1)C
• InChI: InChI=1S/C15H19FN4O2/c1-19(15(21)5-7-20-6-2-8-22-20)10-14-17-12-4-3-11(16)9-13(12)18-14/h3-4,9H,2,5-8,10H2,1H3,(H,17,18)
• InChIKey: WQTWQGBCEQBPTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(1,2-oxazolidin-2-yl)propanamide
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(1,2-oxazolidin-2-yl)propanamide
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-isoxazolidin-2-yl-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.069269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.123677865
• LogD (pH = 7.4): 0.27130872
• Log P: 0.27367455
• 摩尔折射率: 79.3028 cm^3
• 极化性: 31.7438 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 0.31
• LOG S: -3.01
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5