N-[2-(2-ethoxyphenoxy)ethyl]-N,4-dimethylpyridine-3-carboxamide

• ChemBase编号: 373659
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: C(=O)(c1c(ccnc1)C)N(CCOc1c(OCC)cccc1)C
• Canonical SMILES: CCOc1ccccc1OCCN(C(=O)c1cnccc1C)C
• InChI: InChI=1S/C18H22N2O3/c1-4-22-16-7-5-6-8-17(16)23-12-11-20(3)18(21)15-13-19-10-9-14(15)2/h5-10,13H,4,11-12H2,1-3H3
• InChIKey: ONXPEYFMYUHPBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethoxyphenoxy)ethyl]-N,4-dimethylpyridine-3-carboxamide
• IUPAC传统名: N-[2-(2-ethoxyphenoxy)ethyl]-N,4-dimethylpyridine-3-carboxamide
• 别名: N-[2-(2-ethoxyphenoxy)ethyl]-N,4-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3635907
• LogD (pH = 7.4): 2.4095469
• Log P: 2.4101734
• 摩尔折射率: 89.5781 cm^3
• 极化性: 34.18394 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: 2.53
• LOG S: -3.65
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7