(2S)-2-amino-N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-(methylsulfanyl)butanamide

• ChemBase编号: 651331
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: n1c([nH]c2c1cc(cc2)C)CCN(C(=O)[C@@H](N)CCSC)CC
• Canonical SMILES: CSCC[C@@H](C(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC)N
• InChI: InChI=1S/C17H26N4OS/c1-4-21(17(22)13(18)8-10-23-3)9-7-16-19-14-6-5-12(2)11-15(14)20-16/h5-6,11,13H,4,7-10,18H2,1-3H3,(H,19,20)/t13-/m0/s1
• InChIKey: MLNVJPUQFACVFC-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-(methylsulfanyl)butanamide
• IUPAC传统名: (2S)-2-amino-N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-(methylsulfanyl)butanamide
• 别名: (2S)-2-amino-N-ethyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]-4-(methylthio)butanamide

理论计算性质

JChem

• Acid pKa: 12.076014
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2016226
• LogD (pH = 7.4): 0.84902716
• Log P: 1.9042664
• 摩尔折射率: 96.5409 cm^3
• 极化性: 38.78873 Å^3
• 极化表面积: 75.01 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: 1.6
• LOG S: -3.0
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 8