3-(2,6-dimethylphenoxy)-N-(1,2,3-thiadiazol-5-yl)azetidine-1-carboxamide

• ChemBase编号: 691330
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: C(=O)(N1CC(Oc2c(cccc2C)C)C1)Nc1snnc1
• Canonical SMILES: O=C(N1CC(C1)Oc1c(C)cccc1C)Nc1cnns1
• InChI: InChI=1S/C14H16N4O2S/c1-9-4-3-5-10(2)13(9)20-11-7-18(8-11)14(19)16-12-6-15-17-21-12/h3-6,11H,7-8H2,1-2H3,(H,16,19)
• InChIKey: XEDRMCFFQYYZMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethylphenoxy)-N-(1,2,3-thiadiazol-5-yl)azetidine-1-carboxamide
• IUPAC传统名: 3-(2,6-dimethylphenoxy)-N-(1,2,3-thiadiazol-5-yl)azetidine-1-carboxamide
• 别名: 3-(2,6-dimethylphenoxy)-N-1,2,3-thiadiazol-5-ylazetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.472948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6385863
• LogD (pH = 7.4): 2.6351578
• Log P: 2.6386309
• 摩尔折射率: 81.1848 cm^3
• 极化性: 30.105158 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.85
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3