N-methyl-N-{1-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}cyclohexanamine

• ChemBase编号: 535430
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1c(onc1c1nnc(cc1)C)C(N(C1CCCCC1)C)C
• Canonical SMILES: CC(c1onc(n1)c1ccc(nn1)C)N(C1CCCCC1)C
• InChI: InChI=1S/C16H23N5O/c1-11-9-10-14(19-18-11)15-17-16(22-20-15)12(2)21(3)13-7-5-4-6-8-13/h9-10,12-13H,4-8H2,1-3H3
• InChIKey: FJPZDTWLSLEVGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.22799878
• LogD (pH = 7.4): 1.5506926
• Log P: 2.6867943
• 摩尔折射率: 97.3889 cm^3
• 极化性: 33.0841 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.02
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4