3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-methyl-N-[1-(pyridin-3-yl)propyl]propanamide

• ChemBase编号: 634279
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)N(C(c1cnccc1)CC)C
• Canonical SMILES: CCC(N(C(=O)CCc1nc2c([nH]1)ccc(c2)F)C)c1cccnc1
• InChI: InChI=1S/C19H21FN4O/c1-3-17(13-5-4-10-21-12-13)24(2)19(25)9-8-18-22-15-7-6-14(20)11-16(15)23-18/h4-7,10-12,17H,3,8-9H2,1-2H3,(H,22,23)
• InChIKey: JICNZELUOKIACM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-methyl-N-[1-(pyridin-3-yl)propyl]propanamide
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-methyl-N-[1-(pyridin-3-yl)propyl]propanamide
• 别名: 3-(5-fluoro-1H-benzimidazol-2-yl)-N-methyl-N-(1-pyridin-3-ylpropyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.900875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1306448
• LogD (pH = 7.4): 2.4314094
• Log P: 2.436441
• 摩尔折射率: 93.533 cm^3
• 极化性: 37.08139 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -1.94
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6