1-cyclopentyl-3-(4-methanesulfonylphenyl)-1-[(4-methylphenyl)methyl]urea

• ChemBase编号: 820683
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: C(=O)(N(Cc1ccc(cc1)C)C1CCCC1)Nc1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)Nc1ccc(cc1)S(=O)(=O)C)C1CCCC1
• InChI: InChI=1S/C21H26N2O3S/c1-16-7-9-17(10-8-16)15-23(19-5-3-4-6-19)21(24)22-18-11-13-20(14-12-18)27(2,25)26/h7-14,19H,3-6,15H2,1-2H3,(H,22,24)
• InChIKey: PRBMLOLHQQTTGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(4-methanesulfonylphenyl)-1-[(4-methylphenyl)methyl]urea
• IUPAC传统名: 1-cyclopentyl-3-(4-methanesulfonylphenyl)-1-[(4-methylphenyl)methyl]urea
• 别名: N-cyclopentyl-N-(4-methylbenzyl)-N'-[4-(methylsulfonyl)phenyl]urea

理论计算性质

JChem

• 极化性: 42.15375 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.522397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7576675
• LogD (pH = 7.4): 3.7576647
• Log P: 3.7576678
• 摩尔折射率: 109.4617 cm^3

Provided by Chembridge

• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.67
• LOG S: -5.15