1-{[(5-acetyl-2-ethoxyphenyl)carbamoyl]amino}cyclopentane-1-carboxamide

• ChemBase ID: 607665
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: C(=O)(NC1(C(=O)N)CCCC1)Nc1cc(C(=O)C)ccc1OCC
• Canonical SMILES: CCOc1ccc(cc1NC(=O)NC1(CCCC1)C(=O)N)C(=O)C
• InChI: InChI=1S/C17H23N3O4/c1-3-24-14-7-6-12(11(2)21)10-13(14)19-16(23)20-17(15(18)22)8-4-5-9-17/h6-7,10H,3-5,8-9H2,1-2H3,(H2,18,22)(H2,19,20,23)
• InChIKey: NKDJIPUIRASERH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(5-acetyl-2-ethoxyphenyl)carbamoyl]amino}cyclopentane-1-carboxamide
• IUPAC Traditional name: 1-{[(5-acetyl-2-ethoxyphenyl)carbamoyl]amino}cyclopentane-1-carboxamide
• Synonyms: 1-({[(5-acetyl-2-ethoxyphenyl)amino]carbonyl}amino)cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.769007
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1117604
• LogD (pH = 7.4): 1.111743
• Log P: 1.1117606
• Molar Refractivity: 90.4688 cm^3
• Polarizability: 34.171368 Å^3
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.15
• LOG S: -2.61
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 6