3-(3-ethylphenoxy)-N-(3-methyl-1,2,4-thiadiazol-5-yl)azetidine-1-carboxamide

• ChemBase编号: 767190
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: n1c(NC(=O)N2CC(C2)Oc2cc(ccc2)CC)snc1C
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C15H18N4O2S/c1-3-11-5-4-6-12(7-11)21-13-8-19(9-13)15(20)17-14-16-10(2)18-22-14/h4-7,13H,3,8-9H2,1-2H3,(H,16,17,18,20)
• InChIKey: GOKIIUZONSXPTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-ethylphenoxy)-N-(3-methyl-1,2,4-thiadiazol-5-yl)azetidine-1-carboxamide
• IUPAC传统名: 3-(3-ethylphenoxy)-N-(3-methyl-1,2,4-thiadiazol-5-yl)azetidine-1-carboxamide
• 别名: 3-(3-ethylphenoxy)-N-(3-methyl-1,2,4-thiadiazol-5-yl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.225963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3169801
• LogD (pH = 7.4): 3.3163683
• Log P: 3.316994
• 摩尔折射率: 86.4061 cm^3
• 极化性: 31.919159 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.33
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4