3-(4-hydroxyphenyl)-N-(2-methoxyethyl)-N-methylbenzamide

• ChemBase编号: 680875
• 分子式: C17H19NO3
• 平均质量: 285.33766
• 单一同位素质量: 285.13649347
• SMILES: C(=O)(c1cc(c2ccc(cc2)O)ccc1)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)c1ccc(cc1)O)C
• InChI: InChI=1S/C17H19NO3/c1-18(10-11-21-2)17(20)15-5-3-4-14(12-15)13-6-8-16(19)9-7-13/h3-9,12,19H,10-11H2,1-2H3
• InChIKey: OSNIXHGMYFIKOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-(2-methoxyethyl)-N-methylbenzamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-N-(2-methoxyethyl)-N-methylbenzamide
• 别名: 4'-hydroxy-N-(2-methoxyethyl)-N-methylbiphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.861747
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.567904
• LogD (pH = 7.4): 2.5664344
• Log P: 2.5679228
• 摩尔折射率: 83.0904 cm^3
• 极化性: 32.77394 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.63
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5