2-(dimethylamino)-1-(3-hydroxyazetidin-1-yl)-2-(3-methylphenyl)ethan-1-one

• ChemBase编号: 569509
• 分子式: C14H20N2O2
• 平均质量: 248.3208
• 单一同位素质量: 248.15247789
• SMILES: N1(C(=O)C(c2cc(ccc2)C)N(C)C)CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C14H20N2O2/c1-10-5-4-6-11(7-10)13(15(2)3)14(18)16-8-12(17)9-16/h4-7,12-13,17H,8-9H2,1-3H3
• InChIKey: DZRGUOQCWZXHOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-(3-hydroxyazetidin-1-yl)-2-(3-methylphenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-(3-hydroxyazetidin-1-yl)-2-(3-methylphenyl)ethanone
• 别名: 1-[(dimethylamino)(3-methylphenyl)acetyl]-3-azetidinol

理论计算性质

JChem

• Acid pKa: 14.755649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9357639
• LogD (pH = 7.4): 0.656891
• Log P: 0.9565532
• 摩尔折射率: 71.0809 cm^3
• 极化性: 27.602772 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.0
• LOG S: -1.87
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3