2-(dimethylamino)-2-(3-methylphenyl)-1-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}ethan-1-one

• ChemBase编号: 352233
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(C(=O)C(c2cc(ccc2)C)N(C)C)CC(C1)OCc1c(C)cccc1
• Canonical SMILES: Cc1cccc(c1)C(C(=O)N1CC(C1)OCc1ccccc1C)N(C)C
• InChI: InChI=1S/C22H28N2O2/c1-16-8-7-11-18(12-16)21(23(3)4)22(25)24-13-20(14-24)26-15-19-10-6-5-9-17(19)2/h5-12,20-21H,13-15H2,1-4H3
• InChIKey: HVOOMIJLNNHDIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-1-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-1-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}ethanone
• 别名: N,N-dimethyl-2-{3-[(2-methylbenzyl)oxy]-1-azetidinyl}-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): 1.9452572
• LogD (pH = 7.4): 3.5379121
• Log P: 3.8375742
• 摩尔折射率: 105.4859 cm^3
• 极化性: 40.888958 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.25
• LOG S: -5.4
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6