N'1-(4-pentanamidophenyl)cyclopropane-1,1-dicarboxamide

• ChemBase ID: 421989
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: C1(C(=O)Nc2ccc(NC(=O)CCCC)cc2)(CC1)C(=O)N
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)NC(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C16H21N3O3/c1-2-3-4-13(20)18-11-5-7-12(8-6-11)19-15(22)16(9-10-16)14(17)21/h5-8H,2-4,9-10H2,1H3,(H2,17,21)(H,18,20)(H,19,22)
• InChIKey: ZOYYJVWMIVOXDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-(4-pentanamidophenyl)cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-(4-pentanamidophenyl)cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-[4-(pentanoylamino)phenyl]cyclopropane-1,1-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.523674
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7589003
• LogD (pH = 7.4): 1.7588999
• Log P: 1.7589003
• Molar Refractivity: 85.0525 cm^3
• Polarizability: 31.639717 Å^3
• Polar Surface Area: 101.29 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: 0.8
• LOG S: -2.1
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 7