1-[1-(methoxymethyl)cyclopentyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase编号: 654571
• 分子式: C11H18N4O2S
• 平均质量: 270.35122
• 单一同位素质量: 270.11504684
• SMILES: n1c(NC(=O)NC2(COC)CCCC2)snc1C
• Canonical SMILES: COCC1(CCCC1)NC(=O)Nc1snc(n1)C
• InChI: InChI=1S/C11H18N4O2S/c1-8-12-10(18-15-8)13-9(16)14-11(7-17-2)5-3-4-6-11/h3-7H2,1-2H3,(H2,12,13,14,15,16)
• InChIKey: YBCOVQGOLPUAIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.2626915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6378726
• LogD (pH = 7.4): 1.6373109
• Log P: 1.6378857
• 摩尔折射率: 70.9601 cm^3
• 极化性: 26.157774 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -2.7
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 4