1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 456476
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1(C(C(=O)N2CC(C2)Oc2c(OC)cccc2)C)ncc(c1)C
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)C(n1ncc(c1)C)C
• InChI: InChI=1S/C17H21N3O3/c1-12-8-18-20(9-12)13(2)17(21)19-10-14(11-19)23-16-7-5-4-6-15(16)22-3/h4-9,13-14H,10-11H2,1-3H3
• InChIKey: IBNXLKMBWGODJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-(4-methylpyrazol-1-yl)propan-1-one
• 别名: 1-{2-[3-(2-methoxyphenoxy)-1-azetidinyl]-1-methyl-2-oxoethyl}-4-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9762086
• LogD (pH = 7.4): 1.9763036
• Log P: 1.9763048
• 摩尔折射率: 96.9133 cm^3
• 极化性: 33.233456 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: 1.73
• LOG S: -2.98
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5