2-chloro-4-({[2-(1-hydroxycyclopentyl)ethyl](methyl)carbamoyl}amino)benzamide

• ChemBase ID: 513354
• Molecular Formular: C16H22ClN3O3
• Molecular Mass: 339.81718
• Monoisotopic Mass: 339.13496926
• SMILES: c1(c(cc(NC(=O)N(CCC2(O)CCCC2)C)cc1)Cl)C(=O)N
• Canonical SMILES: O=C(N(CCC1(O)CCCC1)C)Nc1ccc(c(c1)Cl)C(=O)N
• InChI: InChI=1S/C16H22ClN3O3/c1-20(9-8-16(23)6-2-3-7-16)15(22)19-11-4-5-12(14(18)21)13(17)10-11/h4-5,10,23H,2-3,6-9H2,1H3,(H2,18,21)(H,19,22)
• InChIKey: KQQWEXPADBMPCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-({[2-(1-hydroxycyclopentyl)ethyl](methyl)carbamoyl}amino)benzamide
• IUPAC Traditional name: 2-chloro-4-({[2-(1-hydroxycyclopentyl)ethyl](methyl)carbamoyl}amino)benzamide
• Synonyms: 2-chloro-4-({[[2-(1-hydroxycyclopentyl)ethyl](methyl)amino]carbonyl}amino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.508369
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4277759
• LogD (pH = 7.4): 1.4277747
• Log P: 1.4277761
• Molar Refractivity: 90.7348 cm^3
• Polarizability: 33.91255 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.41
• LOG S: -2.88
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 5