2-{4-[(3-hydroxyazetidin-1-yl)methyl]phenoxy}-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 528749
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: N1(CC(C1)O)Cc1ccc(OCC(=O)N2CCOCC2)cc1
• Canonical SMILES: OC1CN(C1)Cc1ccc(cc1)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C16H22N2O4/c19-14-10-17(11-14)9-13-1-3-15(4-2-13)22-12-16(20)18-5-7-21-8-6-18/h1-4,14,19H,5-12H2
• InChIKey: YPRDNPWIODILSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-hydroxyazetidin-1-yl)methyl]phenoxy}-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-{4-[(3-hydroxyazetidin-1-yl)methyl]phenoxy}-1-(morpholin-4-yl)ethanone
• 别名: 1-[4-(2-morpholin-4-yl-2-oxoethoxy)benzyl]azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.784886
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1821524
• LogD (pH = 7.4): -0.19612335
• Log P: -0.1449962
• 摩尔折射率: 81.8321 cm^3
• 极化性: 32.030106 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.48
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5