N-cyclohexyl-3-({[2-(methylsulfanyl)phenyl]carbamoyl}amino)propanamide

• ChemBase编号: 412657
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: C(=O)(Nc1c(SC)cccc1)NCCC(=O)NC1CCCCC1
• Canonical SMILES: CSc1ccccc1NC(=O)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C17H25N3O2S/c1-23-15-10-6-5-9-14(15)20-17(22)18-12-11-16(21)19-13-7-3-2-4-8-13/h5-6,9-10,13H,2-4,7-8,11-12H2,1H3,(H,19,21)(H2,18,20,22)
• InChIKey: RYETYZOABMGTEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-({[2-(methylsulfanyl)phenyl]carbamoyl}amino)propanamide
• IUPAC传统名: N-cyclohexyl-3-({[2-(methylsulfanyl)phenyl]carbamoyl}amino)propanamide
• 别名: N~1~-cyclohexyl-N~3~-({[2-(methylthio)phenyl]amino}carbonyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 12.591728
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.6603038
• LogD (pH = 7.4): 2.6603012
• Log P: 2.6603038
• 摩尔折射率: 95.7704 cm^3
• 极化性: 36.445652 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.48
• LOG S: -3.76
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 6