N-(2-hydroxy-3-methoxypropyl)-4-{[(4-methylphenyl)amino]methyl}benzamide

• ChemBase编号: 735754
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C(=O)(NCC(O)COC)c1ccc(CNc2ccc(cc2)C)cc1
• Canonical SMILES: COCC(CNC(=O)c1ccc(cc1)CNc1ccc(cc1)C)O
• InChI: InChI=1S/C19H24N2O3/c1-14-3-9-17(10-4-14)20-11-15-5-7-16(8-6-15)19(23)21-12-18(22)13-24-2/h3-10,18,20,22H,11-13H2,1-2H3,(H,21,23)
• InChIKey: VFZVOJKTGKPUEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-3-methoxypropyl)-4-{[(4-methylphenyl)amino]methyl}benzamide
• IUPAC传统名: N-(2-hydroxy-3-methoxypropyl)-4-{[(4-methylphenyl)amino]methyl}benzamide
• 别名: N-(2-hydroxy-3-methoxypropyl)-4-{[(4-methylphenyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.026085
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0511374
• LogD (pH = 7.4): 2.0805361
• Log P: 2.0809243
• 摩尔折射率: 96.8867 cm^3
• 极化性: 36.172573 Å^3
• 极化表面积: 70.59 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: 3
• 质子供体: 3
• Log P: 1.54
• LOG S: -2.91
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8