2-(2-hydroxyphenoxy)-N-methyl-N-(oxan-2-ylmethyl)acetamide

• ChemBase编号: 357386
• 分子式: C15H21NO4
• 平均质量: 279.33154
• 单一同位素质量: 279.14705816
• SMILES: C(=O)(N(CC1OCCCC1)C)COc1c(O)cccc1
• Canonical SMILES: O=C(N(CC1CCCCO1)C)COc1ccccc1O
• InChI: InChI=1S/C15H21NO4/c1-16(10-12-6-4-5-9-19-12)15(18)11-20-14-8-3-2-7-13(14)17/h2-3,7-8,12,17H,4-6,9-11H2,1H3
• InChIKey: JVNQGOHTBPHWGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyphenoxy)-N-methyl-N-(oxan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(2-hydroxyphenoxy)-N-methyl-N-(oxan-2-ylmethyl)acetamide
• 别名: 2-(2-hydroxyphenoxy)-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.925739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4935435
• LogD (pH = 7.4): 1.4922758
• Log P: 1.4935597
• 摩尔折射率: 75.058 cm^3
• 极化性: 29.37616 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -1.43
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5