N-[(3S)-2-oxoazepan-3-yl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 395916
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C18H23N5O2/c24-17-15(10-4-5-11-19-17)20-18(25)16-13-23(22-21-16)12-6-9-14-7-2-1-3-8-14/h1-3,7-8,13,15H,4-6,9-12H2,(H,19,24)(H,20,25)/t15-/m0/s1
• InChIKey: AOAMHKZAEWMTGQ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-2-oxoazepan-3-yl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(3S)-2-oxoazepan-3-yl]-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(3S)-2-oxo-3-azepanyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.786465
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8951386
• LogD (pH = 7.4): 1.8951231
• Log P: 1.8951389
• Molar Refractivity: 105.5809 cm^3
• Polarizability: 35.620174 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.42
• LOG S: -3.49
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6