2,4-difluoro-3-methoxy-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}benzamide

• ChemBase编号: 447528
• 分子式: C16H17F2N3O2
• 平均质量: 321.3218864
• 单一同位素质量: 321.12888324
• SMILES: c1(c(c(c(cc1)F)OC)F)C(=O)NCCNc1c(cncc1)C
• Canonical SMILES: COc1c(F)ccc(c1F)C(=O)NCCNc1ccncc1C
• InChI: InChI=1S/C16H17F2N3O2/c1-10-9-19-6-5-13(10)20-7-8-21-16(22)11-3-4-12(17)15(23-2)14(11)18/h3-6,9H,7-8H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: IYEXLGNGGRHSGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-difluoro-3-methoxy-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}benzamide
• IUPAC传统名: 2,4-difluoro-3-methoxy-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}benzamide
• 别名: 2,4-difluoro-3-methoxy-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.79708
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7609595
• LogD (pH = 7.4): 0.8133358
• Log P: 1.7455428
• 摩尔折射率: 84.0962 cm^3
• 极化性: 30.399176 Å^3
• 极化表面积: 63.25 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: 2
• Log P: 2.12
• LOG S: -3.35
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6