4-(hydroxymethyl)-N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]benzamide

• ChemBase编号: 764218
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: C(=O)(N(Cc1ccc(cc1)C)CCOC)c1ccc(cc1)CO
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)CO)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H23NO3/c1-15-3-5-16(6-4-15)13-20(11-12-23-2)19(22)18-9-7-17(14-21)8-10-18/h3-10,21H,11-14H2,1-2H3
• InChIKey: ADNPUTRZGPEWNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]benzamide
• IUPAC传统名: 4-(hydroxymethyl)-N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]benzamide
• 别名: 4-(hydroxymethyl)-N-(2-methoxyethyl)-N-(4-methylbenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.890894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6948073
• LogD (pH = 7.4): 2.6948075
• Log P: 2.6948075
• 摩尔折射率: 92.443 cm^3
• 极化性: 35.02735 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 2.42
• LOG S: -3.55
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7