3-ethoxy-1-[3-(3-methylphenoxy)azetidin-1-yl]propan-1-one

• ChemBase编号: 548578
• 分子式: C15H21NO3
• 平均质量: 263.33214
• 单一同位素质量: 263.15214354
• SMILES: N1(C(=O)CCOCC)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: CCOCCC(=O)N1CC(C1)Oc1cccc(c1)C
• InChI: InChI=1S/C15H21NO3/c1-3-18-8-7-15(17)16-10-14(11-16)19-13-6-4-5-12(2)9-13/h4-6,9,14H,3,7-8,10-11H2,1-2H3
• InChIKey: SRJNNRBELOFGLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-1-[3-(3-methylphenoxy)azetidin-1-yl]propan-1-one
• IUPAC传统名: 3-ethoxy-1-[3-(3-methylphenoxy)azetidin-1-yl]propan-1-one
• 别名: 1-(3-ethoxypropanoyl)-3-(3-methylphenoxy)azetidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8824761
• LogD (pH = 7.4): 1.8824761
• Log P: 1.8824761
• 摩尔折射率: 73.4553 cm^3
• 极化性: 28.675709 Å^3
• 极化表面积: 38.77 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: 2.01
• LOG S: -2.84
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6