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

• ChemBase编号: 856768
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(C1)Oc1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H25N3O3/c1-13-16(14(2)21(3)20-13)9-10-19(23)22-11-15(12-22)25-18-8-6-5-7-17(18)24-4/h5-8,15H,9-12H2,1-4H3
• InChIKey: QASYUXDKRUURTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.826864
• LogD (pH = 7.4): 1.8293525
• Log P: 1.8293843
• 摩尔折射率: 106.9434 cm^3
• 极化性: 36.74834 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.15
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6