1-[3-(2-ethylphenoxy)azetidin-1-yl]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 516706
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(C(=O)CCn2nc(cc2)C)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C18H23N3O2/c1-3-15-6-4-5-7-17(15)23-16-12-20(13-16)18(22)9-11-21-10-8-14(2)19-21/h4-8,10,16H,3,9,11-13H2,1-2H3
• InChIKey: ALIARWNBPYKEEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-ethylphenoxy)azetidin-1-yl]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(2-ethylphenoxy)azetidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
• 别名: 1-{3-[3-(2-ethylphenoxy)-1-azetidinyl]-3-oxopropyl}-3-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3770885
• LogD (pH = 7.4): 2.3781497
• Log P: 2.3781633
• 摩尔折射率: 99.8481 cm^3
• 极化性: 34.303562 Å^3
• 极化表面积: 47.36 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: 2.72
• LOG S: -3.81
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6