N-ethyl-N-(2-hydroxyethyl)-4-{[(4-methylphenyl)methyl]amino}benzamide

• ChemBase编号: 777493
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(c1ccc(NCc2ccc(cc2)C)cc1)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)c1ccc(cc1)NCc1ccc(cc1)C)CC
• InChI: InChI=1S/C19H24N2O2/c1-3-21(12-13-22)19(23)17-8-10-18(11-9-17)20-14-16-6-4-15(2)5-7-16/h4-11,20,22H,3,12-14H2,1-2H3
• InChIKey: HLXOELBXIAXTME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-hydroxyethyl)-4-{[(4-methylphenyl)methyl]amino}benzamide
• IUPAC传统名: N-ethyl-N-(2-hydroxyethyl)-4-{[(4-methylphenyl)methyl]amino}benzamide
• 别名: N-ethyl-N-(2-hydroxyethyl)-4-[(4-methylbenzyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 15.57366
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6476681
• LogD (pH = 7.4): 2.6486049
• Log P: 2.6486168
• 摩尔折射率: 95.8183 cm^3
• 极化性: 35.484043 Å^3
• 极化表面积: 52.57 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: 2
• 质子供体: 2
• Log P: 2.83
• LOG S: -3.9
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7