N-{2-[(2S)-2-hydroxy-2-phenylacetamido]-4-methylphenyl}pentanamide

• ChemBase编号: 736574
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(Nc1c(NC(=O)CCCC)ccc(c1)C)[C@H](c1ccccc1)O
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)[C@H](c1ccccc1)O)C
• InChI: InChI=1S/C20H24N2O3/c1-3-4-10-18(23)21-16-12-11-14(2)13-17(16)22-20(25)19(24)15-8-6-5-7-9-15/h5-9,11-13,19,24H,3-4,10H2,1-2H3,(H,21,23)(H,22,25)/t19-/m0/s1
• InChIKey: HLMRDWJSYRFPRG-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2S)-2-hydroxy-2-phenylacetamido]-4-methylphenyl}pentanamide
• IUPAC传统名: N-{2-[(2S)-2-hydroxy-2-phenylacetamido]-4-methylphenyl}pentanamide
• 别名: N-(2-{[(2S)-2-hydroxy-2-phenylacetyl]amino}-4-methylphenyl)pentanamide

理论计算性质

JChem

• Acid pKa: 11.678101
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.6709423
• LogD (pH = 7.4): 3.6709206
• Log P: 3.6709425
• 摩尔折射率: 100.7142 cm^3
• 极化性: 37.582653 Å^3
• 极化表面积: 78.43 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: 3
• Log P: 2.9
• LOG S: -4.16
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7