(2S)-2-(dimethylamino)-1-[3-(3-methoxyphenoxy)azetidin-1-yl]-3-phenylpropan-1-one

• ChemBase编号: 534872
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)[C@@H](N(C)C)Cc2ccccc2)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)[C@@H](N(C)C)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-22(2)20(12-16-8-5-4-6-9-16)21(24)23-14-19(15-23)26-18-11-7-10-17(13-18)25-3/h4-11,13,19-20H,12,14-15H2,1-3H3/t20-/m0/s1
• InChIKey: WXFJHJVJTJJWKE-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(dimethylamino)-1-[3-(3-methoxyphenoxy)azetidin-1-yl]-3-phenylpropan-1-one
• IUPAC传统名: (2S)-2-(dimethylamino)-1-[3-(3-methoxyphenoxy)azetidin-1-yl]-3-phenylpropan-1-one
• 别名: (2S)-1-[3-(3-methoxyphenoxy)-1-azetidinyl]-N,N-dimethyl-1-oxo-3-phenyl-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8451826
• LogD (pH = 7.4): 2.5109262
• Log P: 2.9082735
• 摩尔折射率: 101.5178 cm^3
• 极化性: 39.85619 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.33
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7