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

• ChemBase编号: 478164
• 分子式: C13H22N4OS
• 平均质量: 282.40498
• 单一同位素质量: 282.15143234
• SMILES: n1c(NC(=O)NCCC2CCCCCC2)snc1C
• Canonical SMILES: O=C(Nc1snc(n1)C)NCCC1CCCCCC1
• InChI: InChI=1S/C13H22N4OS/c1-10-15-13(19-17-10)16-12(18)14-9-8-11-6-4-2-3-5-7-11/h11H,2-9H2,1H3,(H2,14,15,16,17,18)
• InChIKey: NJEBYJKQLAPQPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.27971
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4572053
• LogD (pH = 7.4): 3.4566655
• Log P: 3.4572182
• 摩尔折射率: 78.6378 cm^3
• 极化性: 29.077654 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 4.07
• LOG S: -4.74
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4