1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 501560
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1(CC(=O)N2CC(Oc3c(cccc3C)C)C2)nccc1C
• Canonical SMILES: O=C(N1CC(C1)Oc1c(C)cccc1C)Cn1nccc1C
• InChI: InChI=1S/C17H21N3O2/c1-12-5-4-6-13(2)17(12)22-15-9-19(10-15)16(21)11-20-14(3)7-8-18-20/h4-8,15H,9-11H2,1-3H3
• InChIKey: NYOGUQXDXHSLHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
• 别名: 1-{2-[3-(2,6-dimethylphenoxy)-1-azetidinyl]-2-oxoethyl}-5-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2778718
• LogD (pH = 7.4): 2.2781904
• Log P: 2.2781944
• 摩尔折射率: 96.1471 cm^3
• 极化性: 32.389507 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.5
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4