3-[4-(dimethylamino)phenyl]-N-(2-oxoazepan-3-yl)propanamide

• ChemBase ID: 345685
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: C1(=O)C(NC(=O)CCc2ccc(N(C)C)cc2)CCCCN1
• Canonical SMILES: O=C(NC1CCCCNC1=O)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C17H25N3O2/c1-20(2)14-9-6-13(7-10-14)8-11-16(21)19-15-5-3-4-12-18-17(15)22/h6-7,9-10,15H,3-5,8,11-12H2,1-2H3,(H,18,22)(H,19,21)
• InChIKey: RUMCDLVEULCCKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(dimethylamino)phenyl]-N-(2-oxoazepan-3-yl)propanamide
• IUPAC Traditional name: 3-[4-(dimethylamino)phenyl]-N-(2-oxoazepan-3-yl)propanamide
• Synonyms: 3-[4-(dimethylamino)phenyl]-N-(2-oxo-3-azepanyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0644865
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4355291
• LogD (pH = 7.4): 1.5359354
• Log P: 1.5373793
• Molar Refractivity: 87.8049 cm^3
• Polarizability: 33.412006 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.69
• LOG S: -2.71
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4