2-(3,4-dimethylphenoxy)-N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 784489
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N(C(=O)COc1cc(c(cc1)C)C)(Cc1cnccc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)COc1ccc(c(c1)C)C)Cc1cccnc1)CO
• InChI: InChI=1S/C20H26N2O3/c1-4-18(13-23)22(12-17-6-5-9-21-11-17)20(24)14-25-19-8-7-15(2)16(3)10-19/h5-11,18,23H,4,12-14H2,1-3H3
• InChIKey: HKYDFURPIKLSEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethylphenoxy)-N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(3,4-dimethylphenoxy)-N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-(3,4-dimethylphenoxy)-N-[1-(hydroxymethyl)propyl]-N-(pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.07713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6443455
• LogD (pH = 7.4): 2.715597
• Log P: 2.7166061
• 摩尔折射率: 97.9946 cm^3
• 极化性: 37.942757 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -2.95
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 8