3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}propanamide

• ChemBase编号: 564843
• 分子式: C15H14FN5O2S
• 平均质量: 347.3673632
• 单一同位素质量: 347.08522393
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)NCC(=O)Nc1nccs1
• Canonical SMILES: O=C(CCc1nc2c([nH]1)ccc(c2)F)NCC(=O)Nc1nccs1
• InChI: InChI=1S/C15H14FN5O2S/c16-9-1-2-10-11(7-9)20-12(19-10)3-4-13(22)18-8-14(23)21-15-17-5-6-24-15/h1-2,5-7H,3-4,8H2,(H,18,22)(H,19,20)(H,17,21,23)
• InChIKey: ZZKPBBKEOUOBQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}propanamide
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}propanamide
• 别名: 3-(5-fluoro-1H-benzimidazol-2-yl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]propanamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.5583515
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7850089
• LogD (pH = 7.4): 1.0178444
• Log P: 1.0221949
• 摩尔折射率: 86.2814 cm^3
• 极化性: 33.385597 Å^3
• 极化表面积: 99.77 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: 4
• 质子供体: 3
• Log P: 1.42
• LOG S: -2.94
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6