3-acetamido-N-(4-methoxyphenyl)-5-({[(2-methylphenyl)methyl]amino}methyl)benzamide

• ChemBase编号: 546317
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: C(=O)(c1cc(NC(=O)C)cc(c1)CNCc1c(C)cccc1)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1cc(CNCc2ccccc2C)cc(c1)NC(=O)C
• InChI: InChI=1S/C25H27N3O3/c1-17-6-4-5-7-20(17)16-26-15-19-12-21(14-23(13-19)27-18(2)29)25(30)28-22-8-10-24(31-3)11-9-22/h4-14,26H,15-16H2,1-3H3,(H,27,29)(H,28,30)
• InChIKey: NCXWHMANESRWKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-(4-methoxyphenyl)-5-({[(2-methylphenyl)methyl]amino}methyl)benzamide
• IUPAC传统名: 3-acetamido-N-(4-methoxyphenyl)-5-({[(2-methylphenyl)methyl]amino}methyl)benzamide
• 别名: 3-(acetylamino)-N-(4-methoxyphenyl)-5-{[(2-methylbenzyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.358547
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3482406
• LogD (pH = 7.4): 3.0769699
• Log P: 3.9414132
• 摩尔折射率: 125.8195 cm^3
• 极化性: 46.8977 Å^3
• 极化表面积: 79.46 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: 4
• 质子供体: 3
• Log P: 3.01
• LOG S: -5.08
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7