N-ethyl-N-(4-hydroxybutyl)-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 599068
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: C(=O)(c1cc(OCC(=C)C)ccc1)N(CC)CCCCO
• Canonical SMILES: OCCCCN(C(=O)c1cccc(c1)OCC(=C)C)CC
• InChI: InChI=1S/C17H25NO3/c1-4-18(10-5-6-11-19)17(20)15-8-7-9-16(12-15)21-13-14(2)3/h7-9,12,19H,2,4-6,10-11,13H2,1,3H3
• InChIKey: LUSJYQMSKNIQLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(4-hydroxybutyl)-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-ethyl-N-(4-hydroxybutyl)-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-ethyl-N-(4-hydroxybutyl)-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3322062
• LogD (pH = 7.4): 2.3322065
• Log P: 2.3322065
• 摩尔折射率: 85.3886 cm^3
• 极化性: 32.626774 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.14
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 9