(2S)-N-[(3-chlorophenyl)methyl]-2-acetamido-3-(1H-imidazol-4-yl)-N-propylpropanamide

• ChemBase编号: 453153
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: C(=O)([C@@H](NC(=O)C)Cc1nc[nH]c1)N(Cc1cc(Cl)ccc1)CCC
• Canonical SMILES: CCCN(C(=O)[C@H](Cc1c[nH]cn1)NC(=O)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H23ClN4O2/c1-3-7-23(11-14-5-4-6-15(19)8-14)18(25)17(22-13(2)24)9-16-10-20-12-21-16/h4-6,8,10,12,17H,3,7,9,11H2,1-2H3,(H,20,21)(H,22,24)/t17-/m0/s1
• InChIKey: YEXVRTAYMXURKD-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(3-chlorophenyl)methyl]-2-acetamido-3-(1H-imidazol-4-yl)-N-propylpropanamide
• IUPAC传统名: (2S)-N-[(3-chlorophenyl)methyl]-2-acetamido-3-(1H-imidazol-4-yl)-N-propylpropanamide
• 别名: (2S)-2-(acetylamino)-N-(3-chlorobenzyl)-3-(1H-imidazol-4-yl)-N-propylpropanamide

理论计算性质

JChem

• Acid pKa: 11.942891
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8737678
• LogD (pH = 7.4): 1.6057892
• Log P: 1.6560727
• 摩尔折射率: 97.2427 cm^3
• 极化性: 37.611588 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: 1.59
• LOG S: -3.2
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 8