methyl[(1S)-3-methyl-1-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]butyl]amine

• ChemBase编号: 515102
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: n1c(noc1[C@H](CC(C)C)NC)c1nnccc1
• Canonical SMILES: CN[C@H](c1onc(n1)c1cccnn1)CC(C)C
• InChI: InChI=1S/C12H17N5O/c1-8(2)7-10(13-3)12-15-11(17-18-12)9-5-4-6-14-16-9/h4-6,8,10,13H,7H2,1-3H3/t10-/m0/s1
• InChIKey: RQSMANIFTDDTOU-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1S)-3-methyl-1-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]butyl]amine
• IUPAC传统名: methyl[(1S)-3-methyl-1-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]butyl]amine
• 别名: (1S)-N,3-dimethyl-1-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-1-butanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6132993
• LogD (pH = 7.4): 1.09626
• Log P: 1.6029881
• 摩尔折射率: 80.1621 cm^3
• 极化性: 26.528536 Å^3
• 极化表面积: 76.73 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: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -1.26
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5