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

• ChemBase编号: 382071
• 分子式: C15H18N4O2S2
• 平均质量: 350.45902
• 单一同位素质量: 350.08711784
• SMILES: s1c(nnc1N)SCC(=O)N1CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: O=C(N1CC(C1)Oc1c(C)cccc1C)CSc1nnc(s1)N
• InChI: InChI=1S/C15H18N4O2S2/c1-9-4-3-5-10(2)13(9)21-11-6-19(7-11)12(20)8-22-15-18-17-14(16)23-15/h3-5,11H,6-8H2,1-2H3,(H2,16,17)
• InChIKey: FLLFZIPLUKFWQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.450416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.282275
• LogD (pH = 7.4): 2.2822764
• Log P: 2.2822766
• 摩尔折射率: 93.9787 cm^3
• 极化性: 35.00328 Å^3
• 极化表面积: 81.34 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: 1
• Log P: 2.68
• LOG S: -4.05
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 5