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

• ChemBase编号: 425378
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC(OCC1)CCc1ccccc1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCOC(C1)CCc1ccccc1
• InChI: InChI=1S/C19H25N3O3/c23-18-10-7-16(20-21-18)8-11-19(24)22-12-13-25-17(14-22)9-6-15-4-2-1-3-5-15/h1-5,17H,6-14H2,(H,21,23)
• InChIKey: IFVKLGJCUUQCRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-oxo-3-[2-(2-phenylethyl)morpholin-4-yl]propyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{3-oxo-3-[2-(2-phenylethyl)morpholin-4-yl]propyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{3-oxo-3-[2-(2-phenylethyl)-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): 1.3418726
• LogD (pH = 7.4): 1.3419288
• Log P: 1.3419423
• 摩尔折射率: 94.5896 cm^3
• 极化性: 36.58409 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -4.13
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 6