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

• ChemBase编号: 433857
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: C(=O)(c1ncccc1C)N(CCOc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)OCCN(C(=O)c1ncccc1C)C
• InChI: InChI=1S/C18H22N2O2/c1-4-15-7-9-16(10-8-15)22-13-12-20(3)18(21)17-14(2)6-5-11-19-17/h5-11H,4,12-13H2,1-3H3
• InChIKey: NOZUHNZEENRDRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.554825
• LogD (pH = 7.4): 3.5548766
• Log P: 3.5548773
• 摩尔折射率: 87.6365 cm^3
• 极化性: 33.433716 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 3.29
• LOG S: -4.19
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6