2-(4-hydroxyphenyl)-N-[(2-methoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)acetamide

• ChemBase编号: 779699
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: C(=O)(N(Cc1c(OC)cccc1)C(COC)C)Cc1ccc(cc1)O
• Canonical SMILES: COCC(N(C(=O)Cc1ccc(cc1)O)Cc1ccccc1OC)C
• InChI: InChI=1S/C20H25NO4/c1-15(14-24-2)21(13-17-6-4-5-7-19(17)25-3)20(23)12-16-8-10-18(22)11-9-16/h4-11,15,22H,12-14H2,1-3H3
• InChIKey: XHWJUBDMFATNKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxyphenyl)-N-[(2-methoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)acetamide
• IUPAC传统名: 2-(4-hydroxyphenyl)-N-[(2-methoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)acetamide
• 别名: 2-(4-hydroxyphenyl)-N-(2-methoxybenzyl)-N-(2-methoxy-1-methylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.497339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8841963
• LogD (pH = 7.4): 2.8808026
• Log P: 2.8842397
• 摩尔折射率: 97.5002 cm^3
• 极化性: 37.829002 Å^3
• 极化表面积: 59.0 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: 2.55
• LOG S: -3.3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8