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

• ChemBase编号: 407320
• 分子式: C16H18FN3O3
• 平均质量: 319.3308232
• 单一同位素质量: 319.13321967
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)CCC1C(=O)OCC1)C
• Canonical SMILES: O=C1OCCC1CCC(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C16H18FN3O3/c1-20(15(21)5-2-10-6-7-23-16(10)22)9-14-18-12-4-3-11(17)8-13(12)19-14/h3-4,8,10H,2,5-7,9H2,1H3,(H,18,19)
• InChIKey: FZPIDAGDZMBWIE-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-(2-oxooxolan-3-yl)propanamide
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(2-oxooxolan-3-yl)propanamide
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-3-(2-oxotetrahydrofuran-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.069269
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.97865164
• LogD (pH = 7.4): 1.1260791
• Log P: 1.1284424
• 摩尔折射率: 80.4321 cm^3
• 极化性: 32.157295 Å^3
• 极化表面积: 75.29 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: 0.11
• LOG S: -2.93
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5