({4-[6-(2-methoxyphenyl)pyridazin-3-yl]phenyl}methyl)dimethylamine

• ChemBase编号: 784933
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: n1nc(c2ccc(CN(C)C)cc2)ccc1c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ccc(nn1)c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C20H21N3O/c1-23(2)14-15-8-10-16(11-9-15)18-12-13-19(22-21-18)17-6-4-5-7-20(17)24-3/h4-13H,14H2,1-3H3
• InChIKey: MXRQUVNXVANSEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[6-(2-methoxyphenyl)pyridazin-3-yl]phenyl}methyl)dimethylamine
• IUPAC传统名: ({4-[6-(2-methoxyphenyl)pyridazin-3-yl]phenyl}methyl)dimethylamine
• 别名: 1-{4-[6-(2-methoxyphenyl)pyridazin-3-yl]phenyl}-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.58274496
• LogD (pH = 7.4): 2.280428
• Log P: 3.6256802
• 摩尔折射率: 98.2987 cm^3
• 极化性: 40.179077 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.54
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5