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

• ChemBase编号: 362135
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1c(noc1CN(C(=O)[C@@H](N)CCCC)C)c1cc(ccc1)C
• Canonical SMILES: CCCC[C@@H](C(=O)N(Cc1onc(n1)c1cccc(c1)C)C)N
• InChI: InChI=1S/C17H24N4O2/c1-4-5-9-14(18)17(22)21(3)11-15-19-16(20-23-15)13-8-6-7-12(2)10-13/h6-8,10,14H,4-5,9,11,18H2,1-3H3/t14-/m0/s1
• InChIKey: OVVRFMZVBGTSON-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}hexanamide
• IUPAC传统名: (2S)-2-amino-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}hexanamide
• 别名: (2S)-2-amino-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}hexanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25889868
• LogD (pH = 7.4): 1.9405608
• Log P: 3.0089166
• 摩尔折射率: 100.8469 cm^3
• 极化性: 34.943054 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.54
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7