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

• ChemBase编号: 449114
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c12OCC(Cc1ccc(c2)OC)Cc1nnc(OC(C)C)cc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1ccc(nn1)OC(C)C
• InChI: InChI=1S/C18H22N2O3/c1-12(2)23-18-7-5-15(19-20-18)9-13-8-14-4-6-16(21-3)10-17(14)22-11-13/h4-7,10,12-13H,8-9,11H2,1-3H3
• InChIKey: SMFCUVVZSGABGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-(propan-2-yloxy)pyridazine
• IUPAC传统名: 3-isopropoxy-6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridazine
• 别名: 3-isopropoxy-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): 2.9722478
• LogD (pH = 7.4): 2.9723475
• Log P: 2.9723487
• 摩尔折射率: 89.2893 cm^3
• 极化性: 34.022785 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: 3.32
• LOG S: -4.33
• 极化表面积: 53.47 Å^2
• 可自由旋转的化学键: 5