N-(4-hydroxybutyl)-4-{[(4-methylphenyl)amino]methyl}benzamide

• ChemBase编号: 642561
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(c1ccc(CNc2ccc(cc2)C)cc1)NCCCCO
• Canonical SMILES: OCCCCNC(=O)c1ccc(cc1)CNc1ccc(cc1)C
• InChI: InChI=1S/C19H24N2O2/c1-15-4-10-18(11-5-15)21-14-16-6-8-17(9-7-16)19(23)20-12-2-3-13-22/h4-11,21-22H,2-3,12-14H2,1H3,(H,20,23)
• InChIKey: OVEYFVCOHUWPPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-hydroxybutyl)-4-{[(4-methylphenyl)amino]methyl}benzamide
• IUPAC传统名: N-(4-hydroxybutyl)-4-{[(4-methylphenyl)amino]methyl}benzamide
• 别名: N-(4-hydroxybutyl)-4-{[(4-methylphenyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.89807
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6156683
• LogD (pH = 7.4): 2.6450672
• Log P: 2.6454551
• 摩尔折射率: 95.683 cm^3
• 极化性: 35.484043 Å^3
• 极化表面积: 61.36 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: 2
• 质子供体: 3
• Log P: 1.91
• LOG S: -3.11
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 8