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

• ChemBase编号: 838438
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C18H23N3O3/c1-12-13(2)19-21(14(12)3)11-18(22)20-9-15(10-20)24-17-8-6-5-7-16(17)23-4/h5-8,15H,9-11H2,1-4H3
• InChIKey: QQCCWQSXCQBSSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-(trimethylpyrazol-1-yl)ethanone
• 别名: 1-{2-[3-(2-methoxyphenoxy)-1-azetidinyl]-2-oxoethyl}-3,4,5-trimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.736224
• LogD (pH = 7.4): 1.7384437
• Log P: 1.7384721
• 摩尔折射率: 102.1606 cm^3
• 极化性: 34.914528 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: 2.31
• LOG S: -3.58
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5