1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 589783
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: N1(C(=O)CSc2oc(nn2)C)CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: O=C(N1CC(C1)Oc1c(C)cccc1C)CSc1nnc(o1)C
• InChI: InChI=1S/C16H19N3O3S/c1-10-5-4-6-11(2)15(10)22-13-7-19(8-13)14(20)9-23-16-18-17-12(3)21-16/h4-6,13H,7-9H2,1-3H3
• InChIKey: VLECBPHRRNDLSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
• 别名: 2-({2-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-oxoethyl}thio)-5-methyl-1,3,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 18.65944
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7564108
• LogD (pH = 7.4): 1.7564108
• Log P: 1.7564108
• 摩尔折射率: 89.8401 cm^3
• 极化性: 33.820976 Å^3
• 极化表面积: 68.46 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: 1.82
• LOG S: -3.19
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5