(2S)-2-amino-3-hydroxy-N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}propanamide

• ChemBase编号: 511876
• 分子式: C13H15F3N4O2
• 平均质量: 316.2790096
• 单一同位素质量: 316.1147104
• SMILES: n1c(n(c2c1cc(C(F)(F)F)cc2)C)CNC(=O)[C@@H](N)CO
• Canonical SMILES: OC[C@@H](C(=O)NCc1nc2c(n1C)ccc(c2)C(F)(F)F)N
• InChI: InChI=1S/C13H15F3N4O2/c1-20-10-3-2-7(13(14,15)16)4-9(10)19-11(20)5-18-12(22)8(17)6-21/h2-4,8,21H,5-6,17H2,1H3,(H,18,22)/t8-/m0/s1
• InChIKey: SXLDHGAWMAZWMF-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-hydroxy-N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}propanamide
• IUPAC传统名: (2S)-2-amino-3-hydroxy-N-{[1-methyl-5-(trifluoromethyl)-1,3-benzodiazol-2-yl]methyl}propanamide
• 别名: N~1~-{[1-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl}-L-serinamide

理论计算性质

JChem

• Acid pKa: 11.410182
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.3530085
• LogD (pH = 7.4): -0.6042677
• Log P: -0.02346553
• 摩尔折射率: 72.4804 cm^3
• 极化性: 28.2597 Å^3
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.69
• LOG S: -2.1
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 5