1-(3-ethyladamantan-1-yl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase编号: 701487
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: n1c(NC(=O)NC23CC4(CC(C2)CC(C3)C4)CC)snc1C
• Canonical SMILES: CCC12CC3CC(C1)CC(C2)(C3)NC(=O)Nc1snc(n1)C
• InChI: InChI=1S/C16H24N4OS/c1-3-15-5-11-4-12(6-15)8-16(7-11,9-15)19-13(21)18-14-17-10(2)20-22-14/h11-12H,3-9H2,1-2H3,(H2,17,18,19,20,21)
• InChIKey: ATMCFZHBUGJVGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyladamantan-1-yl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea
• IUPAC传统名: 1-(3-ethyladamantan-1-yl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea
• 别名: N-(3-ethyl-1-adamantyl)-N'-(3-methyl-1,2,4-thiadiazol-5-yl)urea

理论计算性质

JChem

• Log P: 3.3642912
• 摩尔折射率: 88.3067 cm^3
• 极化性: 33.1424 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.266772
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.364278
• LogD (pH = 7.4): 3.3637216

Provided by Chembridge

• Log P: 4.04
• LOG S: -4.99
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2