1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 474947
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1nn(c(n1)C)CCC(=O)N1CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: O=C(N1CC(C1)Oc1c(C)cccc1C)CCn1nnnc1C
• InChI: InChI=1S/C16H21N5O2/c1-11-5-4-6-12(2)16(11)23-14-9-20(10-14)15(22)7-8-21-13(3)17-18-19-21/h4-6,14H,7-10H2,1-3H3
• InChIKey: GPXAMLQEVRDUPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 1-{3-[3-(2,6-dimethylphenoxy)-1-azetidinyl]-3-oxopropyl}-5-methyl-1H-tetrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3903159
• LogD (pH = 7.4): 1.3903165
• Log P: 1.3903165
• 摩尔折射率: 98.7107 cm^3
• 极化性: 32.519295 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.49
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5