N-[(3S)-2-oxoazepan-3-yl]-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase ID: 820452
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: C(=O)(c1c(NCC=C)cccc1)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: C=CCNc1ccccc1C(=O)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C16H21N3O2/c1-2-10-17-13-8-4-3-7-12(13)15(20)19-14-9-5-6-11-18-16(14)21/h2-4,7-8,14,17H,1,5-6,9-11H2,(H,18,21)(H,19,20)/t14-/m0/s1
• InChIKey: QMIUJRQJUZYEEB-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-2-oxoazepan-3-yl]-2-[(prop-2-en-1-yl)amino]benzamide
• IUPAC Traditional name: N-[(3S)-2-oxoazepan-3-yl]-2-(prop-2-en-1-ylamino)benzamide
• Synonyms: 2-(allylamino)-N-[(3S)-2-oxoazepan-3-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1359415
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8580714
• LogD (pH = 7.4): 1.8586222
• Log P: 1.8586293
• Molar Refractivity: 84.0804 cm^3
• Polarizability: 31.115292 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.1
• LOG S: -3.09
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 5