(2S)-N-{[(2-methylphenyl)carbamoyl]methyl}-2-phenylbutanamide

• ChemBase编号: 500481
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(NCC(=O)Nc1c(C)cccc1)[C@H](c1ccccc1)CC
• Canonical SMILES: CC[C@@H](c1ccccc1)C(=O)NCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C19H22N2O2/c1-3-16(15-10-5-4-6-11-15)19(23)20-13-18(22)21-17-12-8-7-9-14(17)2/h4-12,16H,3,13H2,1-2H3,(H,20,23)(H,21,22)/t16-/m0/s1
• InChIKey: ICZHETJKYFWZDT-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[(2-methylphenyl)carbamoyl]methyl}-2-phenylbutanamide
• IUPAC传统名: (2S)-N-{[(2-methylphenyl)carbamoyl]methyl}-2-phenylbutanamide
• 别名: (2S)-N-{2-[(2-methylphenyl)amino]-2-oxoethyl}-2-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 12.985519
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.440989
• LogD (pH = 7.4): 3.440988
• Log P: 3.440989
• 摩尔折射率: 92.6631 cm^3
• 极化性: 35.143463 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.01
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6