2-{[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxy}-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)acetamide

• ChemBase编号: 393660
• 分子式: C26H35N5O3
• 平均质量: 465.5878
• 单一同位素质量: 465.27399001
• SMILES: N1(c2nnc(OCC(=O)NCC3c4c(CCO3)cccc4)cc2)CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(COc1ccc(nn1)N1CCN(CC1)C1CCCCC1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C26H35N5O3/c32-25(27-18-23-22-9-5-4-6-20(22)12-17-33-23)19-34-26-11-10-24(28-29-26)31-15-13-30(14-16-31)21-7-2-1-3-8-21/h4-6,9-11,21,23H,1-3,7-8,12-19H2,(H,27,32)
• InChIKey: APJFUOPAZZECPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxy}-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)acetamide
• IUPAC传统名: 2-{[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxy}-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)acetamide
• 别名: 2-{[6-(4-cyclohexyl-1-piperazinyl)-3-pyridazinyl]oxy}-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.5557575
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.3173139
• LogD (pH = 7.4): 2.0591955
• Log P: 3.2333512
• 摩尔折射率: 133.7869 cm^3
• 极化性: 50.585907 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.58
• LOG S: -5.22
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 7