4-cyclopentyl-N-[2-methyl-5-(propylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase ID: 454675
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: C(=O)(N1CCN(C2CCCC2)CCC1)Nc1cc(C(=O)NCCC)ccc1C
• Canonical SMILES: CCCNC(=O)c1ccc(c(c1)NC(=O)N1CCCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C22H34N4O2/c1-3-11-23-21(27)18-10-9-17(2)20(16-18)24-22(28)26-13-6-12-25(14-15-26)19-7-4-5-8-19/h9-10,16,19H,3-8,11-15H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: FLEJDNAYIKRTKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopentyl-N-[2-methyl-5-(propylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 4-cyclopentyl-N-[2-methyl-5-(propylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide
• Synonyms: 4-cyclopentyl-N-{2-methyl-5-[(propylamino)carbonyl]phenyl}-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.216237
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.14937197
• LogD (pH = 7.4): 1.4421102
• Log P: 3.053612
• Molar Refractivity: 115.0087 cm^3
• Polarizability: 43.106155 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.2
• LOG S: -4.75
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5