6-(2-methoxyphenyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyridazin-3-amine

• ChemBase编号: 629123
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(nonc1C)CN(c1nnc(c2c(OC)cccc2)cc1)C
• Canonical SMILES: COc1ccccc1c1ccc(nn1)N(Cc1nonc1C)C
• InChI: InChI=1S/C16H17N5O2/c1-11-14(20-23-19-11)10-21(2)16-9-8-13(17-18-16)12-6-4-5-7-15(12)22-3/h4-9H,10H2,1-3H3
• InChIKey: MIEDWUWCKWWKCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methoxyphenyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyridazin-3-amine
• IUPAC传统名: 6-(2-methoxyphenyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyridazin-3-amine
• 别名: 6-(2-methoxyphenyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyridazin-3-amine

理论计算性质

Provided by Chembridge

• Log P: 1.74
• LOG S: -2.96
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0

JChem

• 摩尔折射率: 88.7864 cm^3
• 极化性: 33.301815 Å^3
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8771254
• LogD (pH = 7.4): 1.879835
• Log P: 1.8798697