1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 621026
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: N1(C(=O)CCn2ncnc2)CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: O=C(N1CC(C1)Oc1c(C)cccc1C)CCn1cncn1
• InChI: InChI=1S/C16H20N4O2/c1-12-4-3-5-13(2)16(12)22-14-8-19(9-14)15(21)6-7-20-11-17-10-18-20/h3-5,10-11,14H,6-9H2,1-2H3
• InChIKey: XWRZQCJDIUTUAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 1-{3-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-oxopropyl}-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6288834
• LogD (pH = 7.4): 1.6291232
• Log P: 1.6291263
• 摩尔折射率: 94.8709 cm^3
• 极化性: 31.599844 Å^3
• 极化表面积: 60.25 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: 1.16
• LOG S: -2.38
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5