N-[(3-methylphenyl)methyl]-2-phenyl-N-(propan-2-yl)propanamide

• ChemBase编号: 723090
• 分子式: C20H25NO
• 平均质量: 295.4186
• 单一同位素质量: 295.19361443
• SMILES: C(=O)(N(Cc1cc(ccc1)C)C(C)C)C(c1ccccc1)C
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)C(c1ccccc1)C)C(C)C
• InChI: InChI=1S/C20H25NO/c1-15(2)21(14-18-10-8-9-16(3)13-18)20(22)17(4)19-11-6-5-7-12-19/h5-13,15,17H,14H2,1-4H3
• InChIKey: QHZGJHBJPCDPJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylphenyl)methyl]-2-phenyl-N-(propan-2-yl)propanamide
• IUPAC传统名: N-isopropyl-N-[(3-methylphenyl)methyl]-2-phenylpropanamide
• 别名: N-isopropyl-N-(3-methylbenzyl)-2-phenylpropanamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.8056674
• LogD (pH = 7.4): 4.8056674
• Log P: 4.8056674
• 摩尔折射率: 92.3769 cm^3
• 极化性: 35.83493 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 4.3
• LOG S: -5.03
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5