N-[2-(4-ethylphenoxy)ethyl]-N-methylpent-4-ynamide

• ChemBase编号: 630418
• 分子式: C16H21NO2
• 平均质量: 259.34344
• 单一同位素质量: 259.15722892
• SMILES: C(=O)(N(CCOc1ccc(cc1)CC)C)CCC#C
• Canonical SMILES: CCc1ccc(cc1)OCCN(C(=O)CCC#C)C
• InChI: InChI=1S/C16H21NO2/c1-4-6-7-16(18)17(3)12-13-19-15-10-8-14(5-2)9-11-15/h1,8-11H,5-7,12-13H2,2-3H3
• InChIKey: NPVJCQLWHCGHTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethylphenoxy)ethyl]-N-methylpent-4-ynamide
• IUPAC传统名: N-[2-(4-ethylphenoxy)ethyl]-N-methylpent-4-ynamide
• 别名: N-[2-(4-ethylphenoxy)ethyl]-N-methylpent-4-ynamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.801622
• LogD (pH = 7.4): 2.801622
• Log P: 2.801622
• 摩尔折射率: 76.7442 cm^3
• 极化性: 29.453548 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.79
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 8