2-(methylamino)-1-[3-(3-methylphenoxy)azetidin-1-yl]ethan-1-one

• ChemBase编号: 782857
• 分子式: C13H18N2O2
• 平均质量: 234.29422
• 单一同位素质量: 234.13682783
• SMILES: N1(C(=O)CNC)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: CNCC(=O)N1CC(C1)Oc1cccc(c1)C
• InChI: InChI=1S/C13H18N2O2/c1-10-4-3-5-11(6-10)17-12-8-15(9-12)13(16)7-14-2/h3-6,12,14H,7-9H2,1-2H3
• InChIKey: JHZYDUQAAZNKCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-1-[3-(3-methylphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(methylamino)-1-[3-(3-methylphenoxy)azetidin-1-yl]ethanone
• 别名: N-methyl-2-[3-(3-methylphenoxy)azetidin-1-yl]-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0046172
• LogD (pH = 7.4): -0.4530888
• Log P: 0.97122747
• 摩尔折射率: 65.6882 cm^3
• 极化性: 25.823582 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.97
• LOG S: -1.74
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4