2-ethoxy-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 602899
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: n1c([nH]c2c1cc(cc2)F)CCN(C(=O)c1c(nccc1)OCC)C
• Canonical SMILES: CCOc1ncccc1C(=O)N(CCc1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C18H19FN4O2/c1-3-25-17-13(5-4-9-20-17)18(24)23(2)10-8-16-21-14-7-6-12(19)11-15(14)22-16/h4-7,9,11H,3,8,10H2,1-2H3,(H,21,22)
• InChIKey: VYLPKISWAAVHGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-ethoxy-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylpyridine-3-carboxamide
• 别名: 2-ethoxy-N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 11.882202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0806632
• LogD (pH = 7.4): 2.3068538
• Log P: 2.3107724
• 摩尔折射率: 92.0641 cm^3
• 极化性: 35.72452 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 2.54
• LOG S: -3.87
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6