N-(butan-2-yl)-2-(2-methylphenoxy)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 503278
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: N(C(=O)COc1c(C)cccc1)(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)COc1ccccc1C)Cc1ccncc1)C
• InChI: InChI=1S/C19H24N2O2/c1-4-16(3)21(13-17-9-11-20-12-10-17)19(22)14-23-18-8-6-5-7-15(18)2/h5-12,16H,4,13-14H2,1-3H3
• InChIKey: AKPONSGXCARPCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-2-(2-methylphenoxy)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(2-methylphenoxy)-N-(pyridin-4-ylmethyl)-N-(sec-butyl)acetamide
• 别名: N-(sec-butyl)-2-(2-methylphenoxy)-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.51408
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1404943
• LogD (pH = 7.4): 3.2484753
• Log P: 3.250095
• 摩尔折射率: 91.4097 cm^3
• 极化性: 35.56493 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.02
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7