2-({6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridazin-3-yl}(methyl)amino)ethan-1-ol

• ChemBase编号: 421719
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: O1c2c(CC(C1)Cc1nnc(N(CCO)C)cc1)cccc2OC
• Canonical SMILES: OCCN(c1ccc(nn1)CC1COc2c(C1)cccc2OC)C
• InChI: InChI=1S/C18H23N3O3/c1-21(8-9-22)17-7-6-15(19-20-17)11-13-10-14-4-3-5-16(23-2)18(14)24-12-13/h3-7,13,22H,8-12H2,1-2H3
• InChIKey: DQQMXQLGENSCCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridazin-3-yl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridazin-3-yl}(methyl)amino)ethanol
• 别名: 2-[{6-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyridazin-3-yl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.577092
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7531664
• LogD (pH = 7.4): 1.7743026
• Log P: 1.7745789
• 摩尔折射率: 94.3796 cm^3
• 极化性: 35.10959 Å^3
• 极化表面积: 67.71 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: 1
• Log P: 1.91
• LOG S: -3.23
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 6