3-ethoxy-6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridazine

• ChemBase编号: 745431
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c12OCC(Cc1ccc(c2)OC)Cc1nnc(cc1)OCC
• Canonical SMILES: CCOc1ccc(nn1)CC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C17H20N2O3/c1-3-21-17-7-5-14(18-19-17)9-12-8-13-4-6-15(20-2)10-16(13)22-11-12/h4-7,10,12H,3,8-9,11H2,1-2H3
• InChIKey: WVIHLINJZSVUPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridazine
• IUPAC传统名: 3-ethoxy-6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridazine
• 别名: 3-ethoxy-6-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5556684
• LogD (pH = 7.4): 2.5557723
• Log P: 2.5557737
• 摩尔折射率: 84.8705 cm^3
• 极化性: 32.183647 Å^3
• 极化表面积: 53.47 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: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.94
• 极化表面积: 53.47 Å^2
• 可自由旋转的化学键: 5