(2S)-2-amino-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(1,3-thiazol-4-yl)propanamide

• ChemBase编号: 607504
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: n1c(noc1CN(C(=O)[C@H](Cc1ncsc1)N)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)[C@H](Cc1cscn1)N)C
• InChI: InChI=1S/C17H19N5O2S/c1-11-4-3-5-12(6-11)16-20-15(24-21-16)8-22(2)17(23)14(18)7-13-9-25-10-19-13/h3-6,9-10,14H,7-8,18H2,1-2H3/t14-/m0/s1
• InChIKey: YOWWSZGIYWOSNE-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(1,3-thiazol-4-yl)propanamide
• IUPAC传统名: (2S)-2-amino-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(1,3-thiazol-4-yl)propanamide
• 别名: (2S)-2-amino-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(1,3-thiazol-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2597621
• LogD (pH = 7.4): 1.4398023
• Log P: 1.9554894
• 摩尔折射率: 106.3705 cm^3
• 极化性: 36.81215 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.27
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6