N-(3-ethoxy-2-hydroxypropyl)-4-{[(4-methylphenyl)amino]methyl}benzamide

• ChemBase编号: 841009
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: C(=O)(NCC(O)COCC)c1ccc(CNc2ccc(cc2)C)cc1
• Canonical SMILES: CCOCC(CNC(=O)c1ccc(cc1)CNc1ccc(cc1)C)O
• InChI: InChI=1S/C20H26N2O3/c1-3-25-14-19(23)13-22-20(24)17-8-6-16(7-9-17)12-21-18-10-4-15(2)5-11-18/h4-11,19,21,23H,3,12-14H2,1-2H3,(H,22,24)
• InChIKey: MGPWMYVUONBRJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.02548
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4079454
• LogD (pH = 7.4): 2.437344
• Log P: 2.4377322
• 摩尔折射率: 101.6353 cm^3
• 极化性: 38.013977 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.07
• LOG S: -3.47
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 9