2-[(3S)-3-hydroxy-3-phenylpropyl]-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 762023
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1c(=O)n(ncc1N1CCOCC1)CC[C@@H](c1ccccc1)O
• Canonical SMILES: O[C@H](c1ccccc1)CCn1ncc(cc1=O)N1CCOCC1
• InChI: InChI=1S/C17H21N3O3/c21-16(14-4-2-1-3-5-14)6-7-20-17(22)12-15(13-18-20)19-8-10-23-11-9-19/h1-5,12-13,16,21H,6-11H2/t16-/m0/s1
• InChIKey: QMPVMCQAQIBWBU-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S)-3-hydroxy-3-phenylpropyl]-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(3S)-3-hydroxy-3-phenylpropyl]-5-(morpholin-4-yl)pyridazin-3-one
• 别名: 2-[(3S)-3-hydroxy-3-phenylpropyl]-5-(4-morpholinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 14.438985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.53792286
• LogD (pH = 7.4): 0.5379238
• Log P: 0.5379239
• 摩尔折射率: 89.0668 cm^3
• 极化性: 33.27901 Å^3
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.45
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5