N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 523620
• 分子式: C17H19FN4OS
• 平均质量: 346.4223632
• 单一同位素质量: 346.12636047
• SMILES: n1c([nH]c2c1cc(cc2)F)CCN(C(=O)CCc1c(ncs1)C)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCN(C(=O)CCc1scnc1C)C
• InChI: InChI=1S/C17H19FN4OS/c1-11-15(24-10-19-11)5-6-17(23)22(2)8-7-16-20-13-4-3-12(18)9-14(13)21-16/h3-4,9-10H,5-8H2,1-2H3,(H,20,21)
• InChIKey: GRTTXWQOYXOKDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.882206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8518022
• LogD (pH = 7.4): 2.078265
• Log P: 2.0821872
• 摩尔折射率: 91.0861 cm^3
• 极化性: 35.69735 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: 1.83
• LOG S: -3.29
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6