6-{3-oxo-3-[2-(3-phenylpropyl)morpholin-4-yl]propyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 709751
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC(OCC1)CCCc1ccccc1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCOC(C1)CCCc1ccccc1
• InChI: InChI=1S/C20H27N3O3/c24-19-11-9-17(21-22-19)10-12-20(25)23-13-14-26-18(15-23)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,18H,4,7-15H2,(H,22,24)
• InChIKey: JHCQPSRXVAEOPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-oxo-3-[2-(3-phenylpropyl)morpholin-4-yl]propyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{3-oxo-3-[2-(3-phenylpropyl)morpholin-4-yl]propyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{3-oxo-3-[2-(3-phenylpropyl)-4-morpholinyl]propyl}-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.884602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7864462
• LogD (pH = 7.4): 1.7864975
• Log P: 1.786511
• 摩尔折射率: 99.1906 cm^3
• 极化性: 38.422092 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.54
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 7