(2S)-2-acetamido-3-(1H-imidazol-4-yl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase编号: 764175
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: n1c(scc1CN(C(=O)[C@@H](NC(=O)C)Cc1nc[nH]c1)C)C(C)C
• Canonical SMILES: CC(=O)N[C@H](C(=O)N(Cc1csc(n1)C(C)C)C)Cc1c[nH]cn1
• InChI: InChI=1S/C16H23N5O2S/c1-10(2)15-20-13(8-24-15)7-21(4)16(23)14(19-11(3)22)5-12-6-17-9-18-12/h6,8-10,14H,5,7H2,1-4H3,(H,17,18)(H,19,22)/t14-/m0/s1
• InChIKey: VBENUPKDFHMHRE-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-3-(1H-imidazol-4-yl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: (2S)-2-acetamido-3-(1H-imidazol-4-yl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylpropanamide
• 别名: N-acetyl-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-L-histidinamide

理论计算性质

JChem

• Acid pKa: 12.206204
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.50335
• LogD (pH = 7.4): 0.22926404
• Log P: 0.2795492
• 摩尔折射率: 91.4936 cm^3
• 极化性: 35.322163 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.89
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7