dimethyl({2-[(6-methylpyridazin-3-yl)oxy]phenyl}methyl)amine

• ChemBase编号: 828880
• 分子式: C14H17N3O
• 平均质量: 243.30428
• 单一同位素质量: 243.13716218
• SMILES: n1nc(ccc1Oc1c(CN(C)C)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1Oc1ccc(nn1)C)C
• InChI: InChI=1S/C14H17N3O/c1-11-8-9-14(16-15-11)18-13-7-5-4-6-12(13)10-17(2)3/h4-9H,10H2,1-3H3
• InChIKey: IZVOQMCUTXHNQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[(6-methylpyridazin-3-yl)oxy]phenyl}methyl)amine
• IUPAC传统名: dimethyl({2-[(6-methylpyridazin-3-yl)oxy]phenyl}methyl)amine
• 别名: N,N-dimethyl-1-{2-[(6-methylpyridazin-3-yl)oxy]phenyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.71166337
• LogD (pH = 7.4): 1.0624574
• Log P: 1.943315
• 摩尔折射率: 73.4529 cm^3
• 极化性: 27.691856 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.01
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4