N-benzyl-N-ethyl-3-{[(3S)-2-oxoazepan-3-yl]amino}propanamide

• ChemBase ID: 462183
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: C1(=O)NCCCC[C@@H]1NCCC(=O)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)CCN[C@H]1CCCCNC1=O)Cc1ccccc1
• InChI: InChI=1S/C18H27N3O2/c1-2-21(14-15-8-4-3-5-9-15)17(22)11-13-19-16-10-6-7-12-20-18(16)23/h3-5,8-9,16,19H,2,6-7,10-14H2,1H3,(H,20,23)/t16-/m0/s1
• InChIKey: WMIJAWFJPAMVHR-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-ethyl-3-{[(3S)-2-oxoazepan-3-yl]amino}propanamide
• IUPAC Traditional name: N-benzyl-N-ethyl-3-{[(3S)-2-oxoazepan-3-yl]amino}propanamide
• Synonyms: N-benzyl-N-ethyl-3-{[(3S)-2-oxoazepan-3-yl]amino}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3534565
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6059346
• LogD (pH = 7.4): 0.066399194
• Log P: 1.2008474
• Molar Refractivity: 91.145 cm^3
• Polarizability: 35.637886 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.95
• LOG S: -3.18
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7