N-[3-({[3-(2-oxopyrrolidin-1-yl)propyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide

• ChemBase ID: 360140
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: C(=O)(Nc1cc(NC(=O)NCCCN2C(=O)CCC2)ccc1)C1CCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)C1CCCC1)NCCCN1CCCC1=O
• InChI: InChI=1S/C20H28N4O3/c25-18-10-4-12-24(18)13-5-11-21-20(27)23-17-9-3-8-16(14-17)22-19(26)15-6-1-2-7-15/h3,8-9,14-15H,1-2,4-7,10-13H2,(H,22,26)(H2,21,23,27)
• InChIKey: KRPAQERVSPGARH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[3-(2-oxopyrrolidin-1-yl)propyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• IUPAC Traditional name: N-[3-({[3-(2-oxopyrrolidin-1-yl)propyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• Synonyms: N-{3-[({[3-(2-oxopyrrolidin-1-yl)propyl]amino}carbonyl)amino]phenyl}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.163828
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5402322
• LogD (pH = 7.4): 1.5402315
• Log P: 1.5402322
• Molar Refractivity: 106.0096 cm^3
• Polarizability: 39.410545 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.93
• LOG S: -3.56
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 7