N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-2-hydroxy-4-(methylsulfanyl)butanamide

• ChemBase编号: 605360
• 分子式: C13H16FN3O2S
• 平均质量: 297.3484432
• 单一同位素质量: 297.09472599
• SMILES: n1c([nH]c2c1cc(cc2)F)CNC(=O)C(CCSC)O
• Canonical SMILES: CSCCC(C(=O)NCc1nc2c([nH]1)ccc(c2)F)O
• InChI: InChI=1S/C13H16FN3O2S/c1-20-5-4-11(18)13(19)15-7-12-16-9-3-2-8(14)6-10(9)17-12/h2-3,6,11,18H,4-5,7H2,1H3,(H,15,19)(H,16,17)
• InChIKey: VXMQPMDYDMQJTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-2-hydroxy-4-(methylsulfanyl)butanamide
• IUPAC传统名: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-2-hydroxy-4-(methylsulfanyl)butanamide
• 别名: N-[(5-fluoro-1H-benzimidazol-2-yl)methyl]-2-hydroxy-4-(methylthio)butanamide

理论计算性质

JChem

• Acid pKa: 11.442586
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.6947001
• LogD (pH = 7.4): 0.82099843
• Log P: 0.822932
• 摩尔折射率: 75.7139 cm^3
• 极化性: 30.25782 Å^3
• 极化表面积: 78.01 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: 3
• Log P: 1.64
• LOG S: -2.77
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6