2-(dimethylamino)-1-[3-(2-fluorophenoxy)azetidin-1-yl]-2-(3-methylphenyl)ethan-1-one

• ChemBase编号: 358894
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: N1(C(=O)C(c2cc(ccc2)C)N(C)C)CC(C1)Oc1c(F)cccc1
• Canonical SMILES: Cc1cccc(c1)C(C(=O)N1CC(C1)Oc1ccccc1F)N(C)C
• InChI: InChI=1S/C20H23FN2O2/c1-14-7-6-8-15(11-14)19(22(2)3)20(24)23-12-16(13-23)25-18-10-5-4-9-17(18)21/h4-11,16,19H,12-13H2,1-3H3
• InChIKey: TWGCNVRNLFTDQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-[3-(2-fluorophenoxy)azetidin-1-yl]-2-(3-methylphenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[3-(2-fluorophenoxy)azetidin-1-yl]-2-(3-methylphenyl)ethanone
• 别名: 2-[3-(2-fluorophenoxy)-1-azetidinyl]-N,N-dimethyl-1-(3-methylphenyl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5410899
• LogD (pH = 7.4): 3.1337447
• Log P: 3.4334068
• 摩尔折射率: 95.5572 cm^3
• 极化性: 36.908302 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.69
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5