N,N-dimethyl-3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 587168
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: c1(nc(on1)CCC(=O)N(C)C)c1nnc(cc1)C
• Canonical SMILES: O=C(N(C)C)CCc1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C12H15N5O2/c1-8-4-5-9(15-14-8)12-13-10(19-16-12)6-7-11(18)17(2)3/h4-5H,6-7H2,1-3H3
• InChIKey: GTXWKRITZNJLPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.04991319
• LogD (pH = 7.4): 0.049930405
• Log P: 0.049930625
• 摩尔折射率: 80.9607 cm^3
• 极化性: 26.177877 Å^3
• 极化表面积: 85.01 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: 0.04
• LOG S: -2.45
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4