1-[3-(2-chlorophenoxy)azetidin-1-yl]-3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropan-1-one

• ChemBase编号: 705238
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: n1(nc(nc1C)C)CC(C(=O)N1CC(C1)Oc1c(Cl)cccc1)C
• Canonical SMILES: O=C(C(Cn1nc(nc1C)C)C)N1CC(C1)Oc1ccccc1Cl
• InChI: InChI=1S/C17H21ClN4O2/c1-11(8-22-13(3)19-12(2)20-22)17(23)21-9-14(10-21)24-16-7-5-4-6-15(16)18/h4-7,11,14H,8-10H2,1-3H3
• InChIKey: QKZGKVRZNIOGHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-chlorophenoxy)azetidin-1-yl]-3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropan-1-one
• IUPAC传统名: 1-[3-(2-chlorophenoxy)azetidin-1-yl]-3-(dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one
• 别名: 1-{3-[3-(2-chlorophenoxy)-1-azetidinyl]-2-methyl-3-oxopropyl}-3,5-dimethyl-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): 2.3731196
• LogD (pH = 7.4): 2.374046
• Log P: 2.374058
• 摩尔折射率: 103.2329 cm^3
• 极化性: 35.34991 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: 1.64
• LOG S: -3.14
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5