1-[2-(cyclohex-1-en-1-yl)ethyl]-3-(5-methanesulfonamido-2-methylphenyl)urea

• ChemBase编号: 328003
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCC2=CCCCC2)c(cc1)C)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)NS(=O)(=O)C)NCCC1=CCCCC1
• InChI: InChI=1S/C17H25N3O3S/c1-13-8-9-15(20-24(2,22)23)12-16(13)19-17(21)18-11-10-14-6-4-3-5-7-14/h6,8-9,12,20H,3-5,7,10-11H2,1-2H3,(H2,18,19,21)
• InChIKey: SFLJEOJKJSRRMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclohex-1-en-1-yl)ethyl]-3-(5-methanesulfonamido-2-methylphenyl)urea
• IUPAC传统名: 1-[2-(cyclohex-1-en-1-yl)ethyl]-3-(5-methanesulfonamido-2-methylphenyl)urea
• 别名: N-[3-({[(2-cyclohex-1-en-1-ylethyl)amino]carbonyl}amino)-4-methylphenyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.026654
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0629547
• LogD (pH = 7.4): 2.0620582
• Log P: 2.062966
• 摩尔折射率: 97.4918 cm^3
• 极化性: 37.188347 Å^3
• 极化表面积: 87.3 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: 3
• Log P: 3.77
• LOG S: -4.98
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5