2-({6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridazin-3-yl}amino)ethan-1-ol

• ChemBase编号: 753660
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c12OCC(Cc1ccc(c2)OC)Cc1nnc(NCCO)cc1
• Canonical SMILES: OCCNc1ccc(nn1)CC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C17H21N3O3/c1-22-15-4-2-13-8-12(11-23-16(13)10-15)9-14-3-5-17(20-19-14)18-6-7-21/h2-5,10,12,21H,6-9,11H2,1H3,(H,18,20)
• InChIKey: HACPOCFKOWTKFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridazin-3-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridazin-3-yl}amino)ethanol
• 别名: 2-({6-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyridazin-3-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.584752
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1158113
• LogD (pH = 7.4): 1.1390092
• Log P: 1.1393131
• 摩尔折射率: 90.1448 cm^3
• 极化性: 33.27051 Å^3
• 极化表面积: 76.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.6
• 极化表面积: 76.5 Å^2
• 可自由旋转的化学键: 6