4-(3-{[1-(cyclohex-1-en-1-yl)ethyl]amino}propanamido)benzamide

• ChemBase ID: 415933
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: C(=O)(c1ccc(NC(=O)CCNC(C2=CCCCC2)C)cc1)N
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N)CCNC(C1=CCCCC1)C
• InChI: InChI=1S/C18H25N3O2/c1-13(14-5-3-2-4-6-14)20-12-11-17(22)21-16-9-7-15(8-10-16)18(19)23/h5,7-10,13,20H,2-4,6,11-12H2,1H3,(H2,19,23)(H,21,22)
• InChIKey: CPNYLJWGRNRHOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{[1-(cyclohex-1-en-1-yl)ethyl]amino}propanamido)benzamide
• IUPAC Traditional name: 4-(3-{[1-(cyclohex-1-en-1-yl)ethyl]amino}propanamido)benzamide
• Synonyms: 4-({3-[(1-cyclohex-1-en-1-ylethyl)amino]propanoyl}amino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.513172
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.1298759
• LogD (pH = 7.4): 0.10569902
• Log P: 2.0102923
• Molar Refractivity: 93.7699 cm^3
• Polarizability: 35.167717 Å^3
• Polar Surface Area: 84.22 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: 2.38
• LOG S: -3.54
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 7