N-[(2-hydroxyphenyl)methyl]-N-methyl-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 589203
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: C(=O)(N(Cc1c(O)cccc1)C)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N(Cc1ccccc1O)C
• InChI: InChI=1S/C19H21NO4/c1-3-17(21)14-8-10-16(11-9-14)24-13-19(23)20(2)12-15-6-4-5-7-18(15)22/h4-11,22H,3,12-13H2,1-2H3
• InChIKey: ACHRPNZWOKETHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-hydroxyphenyl)methyl]-N-methyl-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-[(2-hydroxyphenyl)methyl]-N-methyl-2-(4-propanoylphenoxy)acetamide
• 别名: N-(2-hydroxybenzyl)-N-methyl-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 9.227372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6129777
• LogD (pH = 7.4): 2.6066825
• Log P: 2.6130586
• 摩尔折射率: 91.8446 cm^3
• 极化性: 35.35066 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.15
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7