2-(2,5-dimethylphenoxy)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}propanamide

• ChemBase编号: 537722
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(c(snn1)CNC(=O)C(Oc1c(ccc(c1)C)C)C)C(C)C
• Canonical SMILES: O=C(C(Oc1cc(C)ccc1C)C)NCc1snnc1C(C)C
• InChI: InChI=1S/C17H23N3O2S/c1-10(2)16-15(23-20-19-16)9-18-17(21)13(5)22-14-8-11(3)6-7-12(14)4/h6-8,10,13H,9H2,1-5H3,(H,18,21)
• InChIKey: KFCITBDPQRZRMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenoxy)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}propanamide
• IUPAC传统名: 2-(2,5-dimethylphenoxy)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]propanamide
• 别名: 2-(2,5-dimethylphenoxy)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.992699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.12644
• LogD (pH = 7.4): 4.1264396
• Log P: 4.126441
• 摩尔折射率: 92.3886 cm^3
• 极化性: 35.088055 Å^3
• 极化表面积: 64.11 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: 1
• Log P: 3.07
• LOG S: -4.25
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6