3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-[1-(morpholin-4-ylmethyl)cyclohexyl]urea

• ChemBase编号: 545400
• 分子式: C15H25N5O2S
• 平均质量: 339.4563
• 单一同位素质量: 339.17289607
• SMILES: n1c(NC(=O)NC2(CN3CCOCC3)CCCCC2)snc1C
• Canonical SMILES: O=C(NC1(CCCCC1)CN1CCOCC1)Nc1snc(n1)C
• InChI: InChI=1S/C15H25N5O2S/c1-12-16-14(23-19-12)17-13(21)18-15(5-3-2-4-6-15)11-20-7-9-22-10-8-20/h2-11H2,1H3,(H2,16,17,18,19,21)
• InChIKey: CPNPDNVIRYMYGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-[1-(morpholin-4-ylmethyl)cyclohexyl]urea
• IUPAC传统名: 3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-[1-(morpholin-4-ylmethyl)cyclohexyl]urea
• 别名: N-(3-methyl-1,2,4-thiadiazol-5-yl)-N'-[1-(morpholin-4-ylmethyl)cyclohexyl]urea

理论计算性质

JChem

• Acid pKa: 10.264744
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4294102
• LogD (pH = 7.4): 1.7547617
• Log P: 1.8854667
• 摩尔折射率: 91.6112 cm^3
• 极化性: 34.28392 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.98
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4