1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-(methylsulfanyl)propan-1-one

• ChemBase编号: 530948
• 分子式: C15H21NO2S
• 平均质量: 279.39774
• 单一同位素质量: 279.12929992
• SMILES: N1(C(=O)C(SC)C)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CSC(C(=O)N1CC(C1)Oc1ccccc1CC)C
• InChI: InChI=1S/C15H21NO2S/c1-4-12-7-5-6-8-14(12)18-13-9-16(10-13)15(17)11(2)19-3/h5-8,11,13H,4,9-10H2,1-3H3
• InChIKey: HNQNWMVCGJDDLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-(methylsulfanyl)propan-1-one
• 别名: 3-(2-ethylphenoxy)-1-[2-(methylthio)propanoyl]azetidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0896845
• LogD (pH = 7.4): 3.0896845
• Log P: 3.0896845
• 摩尔折射率: 79.129 cm^3
• 极化性: 31.04399 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.8
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5