6-methoxy-1-[3-(2-methylphenoxy)azetidin-1-yl]hexan-1-one

• ChemBase编号: 539247
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: N1(C(=O)CCCCCOC)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: COCCCCCC(=O)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C17H25NO3/c1-14-8-5-6-9-16(14)21-15-12-18(13-15)17(19)10-4-3-7-11-20-2/h5-6,8-9,15H,3-4,7,10-13H2,1-2H3
• InChIKey: BJMBHSYDWYTKLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-1-[3-(2-methylphenoxy)azetidin-1-yl]hexan-1-one
• IUPAC传统名: 6-methoxy-1-[3-(2-methylphenoxy)azetidin-1-yl]hexan-1-one
• 别名: 1-(6-methoxyhexanoyl)-3-(2-methylphenoxy)azetidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7034667
• LogD (pH = 7.4): 2.7034667
• Log P: 2.7034667
• 摩尔折射率: 82.6637 cm^3
• 极化性: 32.35671 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.23
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8