(2S)-2-acetamido-3-(1H-imidazol-4-yl)-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 850801
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: N(C(=O)[C@@H](NC(=O)C)Cc1nc[nH]c1)(Cc1cscc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)[C@H](Cc1c[nH]cn1)NC(=O)C)Cc1cscc1)C
• InChI: InChI=1S/C17H24N4O2S/c1-12(2)8-21(9-14-4-5-24-10-14)17(23)16(20-13(3)22)6-15-7-18-11-19-15/h4-5,7,10-12,16H,6,8-9H2,1-3H3,(H,18,19)(H,20,22)/t16-/m0/s1
• InChIKey: VGECWTHAZNLJFU-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-3-(1H-imidazol-4-yl)-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: (2S)-2-acetamido-3-(1H-imidazol-4-yl)-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)propanamide
• 别名: (2S)-2-(acetylamino)-3-(1H-imidazol-4-yl)-N-isobutyl-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.4722395
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4151381
• LogD (pH = 7.4): 1.1471684
• Log P: 1.1974428
• 摩尔折射率: 94.0153 cm^3
• 极化性: 36.24522 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.72
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 8