4-methyl-N-[2-methyl-5-(2-{[methyl(propan-2-yl)amino]methyl}propanamido)phenyl]benzamide

• ChemBase编号: 845123
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(=O)(C(CN(C(C)C)C)C)Nc1cc(NC(=O)c2ccc(cc2)C)c(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)Nc1cc(ccc1C)NC(=O)C(CN(C(C)C)C)C
• InChI: InChI=1S/C23H31N3O2/c1-15(2)26(6)14-18(5)22(27)24-20-12-9-17(4)21(13-20)25-23(28)19-10-7-16(3)8-11-19/h7-13,15,18H,14H2,1-6H3,(H,24,27)(H,25,28)
• InChIKey: RFTAWZPEEBVDLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-methyl-5-(2-{[methyl(propan-2-yl)amino]methyl}propanamido)phenyl]benzamide
• IUPAC传统名: N-[5-(2-{[isopropyl(methyl)amino]methyl}propanamido)-2-methylphenyl]-4-methylbenzamide
• 别名: N-[5-({3-[isopropyl(methyl)amino]-2-methylpropanoyl}amino)-2-methylphenyl]-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.820393
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.317279
• LogD (pH = 7.4): 2.2494717
• Log P: 4.7745643
• 摩尔折射率: 118.4072 cm^3
• 极化性: 43.929363 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.5
• LOG S: -4.97
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7