N-[4-({[(3S)-2-oxoazepan-3-yl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase ID: 406086
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: C1(=O)[C@@H](NC(=O)COc2ccc(NC(=O)CC)cc2)CCCCN1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C17H23N3O4/c1-2-15(21)19-12-6-8-13(9-7-12)24-11-16(22)20-14-5-3-4-10-18-17(14)23/h6-9,14H,2-5,10-11H2,1H3,(H,18,23)(H,19,21)(H,20,22)/t14-/m0/s1
• InChIKey: YDAPEADOIBVPBB-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({[(3S)-2-oxoazepan-3-yl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC Traditional name: N-[4-({[(3S)-2-oxoazepan-3-yl]carbamoyl}methoxy)phenyl]propanamide
• Synonyms: N-[4-(2-oxo-2-{[(3S)-2-oxoazepan-3-yl]amino}ethoxy)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.953505
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6055766
• LogD (pH = 7.4): 0.60556597
• Log P: 0.6055767
• Molar Refractivity: 89.5054 cm^3
• Polarizability: 34.191254 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.03
• LOG S: -2.52
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 6