[(1S)-1-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl]dipropylamine

• ChemBase编号: 506639
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: n1c(noc1[C@@H](N(CCC)CCC)C)c1nnc(cc1)C
• Canonical SMILES: CCCN([C@H](c1onc(n1)c1ccc(nn1)C)C)CCC
• InChI: InChI=1S/C15H23N5O/c1-5-9-20(10-6-2)12(4)15-16-14(19-21-15)13-8-7-11(3)17-18-13/h7-8,12H,5-6,9-10H2,1-4H3/t12-/m0/s1
• InChIKey: ZGVRIOOBILBHGZ-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: [(1S)-1-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl]dipropylamine
• IUPAC传统名: [(1S)-1-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl]dipropylamine
• 别名: N-{(1S)-1-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]ethyl}-N-propyl-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.25290388
• LogD (pH = 7.4): 1.5237033
• Log P: 2.6762788
• 摩尔折射率: 94.9199 cm^3
• 极化性: 31.970446 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 3.15
• LOG S: -2.99
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 7