N-ethyl-3,5-difluoro-N-[2-(4-methoxyphenoxy)ethyl]pyridine-2-carboxamide

• ChemBase编号: 567083
• 分子式: C17H18F2N2O3
• 平均质量: 336.3332264
• 单一同位素质量: 336.12854889
• SMILES: c1(C(=O)N(CCOc2ccc(cc2)OC)CC)ncc(cc1F)F
• Canonical SMILES: CCN(C(=O)c1ncc(cc1F)F)CCOc1ccc(cc1)OC
• InChI: InChI=1S/C17H18F2N2O3/c1-3-21(17(22)16-15(19)10-12(18)11-20-16)8-9-24-14-6-4-13(23-2)5-7-14/h4-7,10-11H,3,8-9H2,1-2H3
• InChIKey: HRMWGUPGFCTYLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3,5-difluoro-N-[2-(4-methoxyphenoxy)ethyl]pyridine-2-carboxamide
• IUPAC传统名: N-ethyl-3,5-difluoro-N-[2-(4-methoxyphenoxy)ethyl]pyridine-2-carboxamide
• 别名: N-ethyl-3,5-difluoro-N-[2-(4-methoxyphenoxy)ethyl]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5680063
• LogD (pH = 7.4): 2.5680063
• Log P: 2.5680063
• 摩尔折射率: 84.5977 cm^3
• 极化性: 31.870636 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.98
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7