1-[3-(3-ethylphenoxy)azetidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 790229
• 分子式: C16H19N3O2S2
• 平均质量: 349.47096
• 单一同位素质量: 349.09186886
• SMILES: s1c(nnc1C)SCC(=O)N1CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C16H19N3O2S2/c1-3-12-5-4-6-13(7-12)21-14-8-19(9-14)15(20)10-22-16-18-17-11(2)23-16/h4-7,14H,3,8-10H2,1-2H3
• InChIKey: ILVKEWZYOIAJDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.705078
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4811623
• LogD (pH = 7.4): 2.4811645
• Log P: 2.4811645
• 摩尔折射率: 93.8055 cm^3
• 极化性: 35.68143 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.37
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6