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

• ChemBase编号: 630013
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: n1nc(Oc2c(CN(C)C)cccc2)ccc1c1ccccc1
• Canonical SMILES: CN(Cc1ccccc1Oc1ccc(nn1)c1ccccc1)C
• InChI: InChI=1S/C19H19N3O/c1-22(2)14-16-10-6-7-11-18(16)23-19-13-12-17(20-21-19)15-8-4-3-5-9-15/h3-13H,14H2,1-2H3
• InChIKey: IVHPRBVEVGBBAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[(6-phenylpyridazin-3-yl)oxy]phenyl}methyl)amine
• IUPAC传统名: dimethyl({2-[(6-phenylpyridazin-3-yl)oxy]phenyl}methyl)amine
• 别名: N,N-dimethyl-1-{2-[(6-phenylpyridazin-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): 1.1902719
• LogD (pH = 7.4): 2.9643066
• Log P: 3.8450205
• 摩尔折射率: 93.6256 cm^3
• 极化性: 36.95644 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: 3.53
• LOG S: -3.43
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5