4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}benzamide

• ChemBase编号: 690137
• 分子式: C23H23N3O3S
• 平均质量: 421.51202
• 单一同位素质量: 421.14601261
• SMILES: c1(sc(nn1)CCOc1cc(ccc1)C)NC(=O)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: Cc1cccc(c1)OCCc1nnc(s1)NC(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C23H23N3O3S/c1-16-5-4-6-19(15-16)29-14-12-20-25-26-22(30-20)24-21(27)18-9-7-17(8-10-18)11-13-23(2,3)28/h4-10,15,28H,12,14H2,1-3H3,(H,24,26,27)
• InChIKey: DBTATKHWBQEGDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}benzamide
• 别名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}benzamide

理论计算性质

JChem

• Acid pKa: 10.538464
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.3184705
• LogD (pH = 7.4): 4.3181753
• Log P: 4.3184752
• 摩尔折射率: 118.0442 cm^3
• 极化性: 44.231075 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.88
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 8