3-chloro-6-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]pyridazine

• ChemBase编号: 84786
• 分子式: C14H13ClN2O
• 平均质量: 260.71882
• 单一同位素质量: 260.07164073
• SMILES: n1c(ccc(n1)Cl)Oc1c2c(c(cc1)C)CCC2
• Canonical SMILES: Clc1ccc(nn1)Oc1ccc(c2c1CCC2)C
• InChI: InChI=1S/C14H13ClN2O/c1-9-5-6-12(11-4-2-3-10(9)11)18-14-8-7-13(15)16-17-14/h5-8H,2-4H2,1H3
• InChIKey: RSMSJGIXSYWGDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]pyridazine
• IUPAC传统名: 3-chloro-6-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]pyridazine
• 别名: 3-chloro-6-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]pyridazine

登记号

• MDL号: MFCD01570834
• PubChem SID: 162071902
• PubChem CID: 2794923

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.215877
• LogD (pH = 7.4): 4.215877
• Log P: 4.215877
• 摩尔折射率: 74.1072 cm^3
• 极化性: 27.227278 Å^3
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true