N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide

• ChemBase编号: 333042
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1ccc(C#CC(O)(C)C)cc1)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1ccc(cc1)C#CC(O)(C)C)C)C)C
• InChI: InChI=1S/C20H24N2O2S/c1-13(18-14(2)25-15(3)21-18)22(6)19(23)17-9-7-16(8-10-17)11-12-20(4,5)24/h7-10,13,24H,1-6H3
• InChIKey: OYBJJCQEIAAAOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.709609
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4740286
• LogD (pH = 7.4): 3.4772701
• Log P: 3.4773118
• 摩尔折射率: 99.7243 cm^3
• 极化性: 38.293133 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.11
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5