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

• ChemBase ID: 415334
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: C1(=O)[C@@H](NC(=O)Cc2ccc(NC(=O)CCC)cc2)CCCCN1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C18H25N3O3/c1-2-5-16(22)20-14-9-7-13(8-10-14)12-17(23)21-15-6-3-4-11-19-18(15)24/h7-10,15H,2-6,11-12H2,1H3,(H,19,24)(H,20,22)(H,21,23)/t15-/m0/s1
• InChIKey: QXDRYDYDFYREOR-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.491967
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3675816
• LogD (pH = 7.4): 1.3675785
• Log P: 1.3675816
• Molar Refractivity: 92.8662 cm^3
• Polarizability: 35.321915 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.21
• LOG S: -2.65
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6