(2S)-3-phenyl-2-[(2,3,5,6-tetramethylphenyl)formamido]propanamide

• ChemBase编号: 343733
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C(=O)(c1c(c(cc(c1C)C)C)C)N[C@H](C(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1c(C)c(C)cc(c1C)C)Cc1ccccc1
• InChI: InChI=1S/C20H24N2O2/c1-12-10-13(2)15(4)18(14(12)3)20(24)22-17(19(21)23)11-16-8-6-5-7-9-16/h5-10,17H,11H2,1-4H3,(H2,21,23)(H,22,24)/t17-/m0/s1
• InChIKey: GVGMZBPVUNVTJA-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-phenyl-2-[(2,3,5,6-tetramethylphenyl)formamido]propanamide
• IUPAC传统名: (2S)-3-phenyl-2-[(2,3,5,6-tetramethylphenyl)formamido]propanamide
• 别名: N-[(1S)-2-amino-1-benzyl-2-oxoethyl]-2,3,5,6-tetramethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.652221
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9973788
• LogD (pH = 7.4): 3.997379
• Log P: 3.997379
• 摩尔折射率: 97.2176 cm^3
• 极化性: 36.545696 Å^3
• 极化表面积: 72.19 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: 2
• 质子供体: 2
• Log P: 2.73
• LOG S: -3.9
• 极化表面积: 72.19 Å^2
• 可自由旋转的化学键: 5