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

• ChemBase编号: 539755
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: N1(C(=O)CCc2n(cnn2)C)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)CCc1nncn1C
• InChI: InChI=1S/C16H20N4O3/c1-19-11-17-18-15(19)7-8-16(21)20-9-12(10-20)23-14-6-4-3-5-13(14)22-2/h3-6,11-12H,7-10H2,1-2H3
• InChIKey: DNQOFFBSGUCLDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methoxyphenoxy)azetidin-1-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(2-methoxyphenoxy)azetidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
• 别名: 3-{3-[3-(2-methoxyphenoxy)-1-azetidinyl]-3-oxopropyl}-4-methyl-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.08078376
• LogD (pH = 7.4): 0.080955476
• Log P: 0.08095766
• 摩尔折射率: 85.7919 cm^3
• 极化性: 32.381874 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 0
• Log P: 0.32
• LOG S: -3.09
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6