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

• ChemBase编号: 702279
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: n1(CC(=O)N2CC(C2)Oc2cc(OC)ccc2)nccc1C
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)Cn1nccc1C
• InChI: InChI=1S/C16H19N3O3/c1-12-6-7-17-19(12)11-16(20)18-9-15(10-18)22-14-5-3-4-13(8-14)21-2/h3-8,15H,9-11H2,1-2H3
• InChIKey: SVBJSHWHRFOXEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0933577
• LogD (pH = 7.4): 1.0936764
• Log P: 1.0936805
• 摩尔折射率: 92.5279 cm^3
• 极化性: 31.394543 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.56
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5