(2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-(1H-imidazol-4-yl)-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 501883
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: C(=O)([C@@H](NC(=O)C)Cc1nc[nH]c1)N(Cc1ccc(F)cc1)CC=C
• Canonical SMILES: C=CCN(C(=O)[C@H](Cc1c[nH]cn1)NC(=O)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H21FN4O2/c1-3-8-23(11-14-4-6-15(19)7-5-14)18(25)17(22-13(2)24)9-16-10-20-12-21-16/h3-7,10,12,17H,1,8-9,11H2,2H3,(H,20,21)(H,22,24)/t17-/m0/s1
• InChIKey: OHRSAMSUJMHGEF-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-(1H-imidazol-4-yl)-N-(prop-2-en-1-yl)propanamide
• IUPAC传统名: (2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-(1H-imidazol-4-yl)-N-(prop-2-en-1-yl)propanamide
• 别名: (2S)-2-(acetylamino)-N-allyl-N-(4-fluorobenzyl)-3-(1H-imidazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.92275
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2643445
• LogD (pH = 7.4): 0.9963653
• Log P: 1.0466495
• 摩尔折射率: 92.5444 cm^3
• 极化性: 35.171486 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: 0.73
• LOG S: -2.34
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 8