3-(3-hydroxy-3-methylbutyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide

• ChemBase ID: 717677
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: C(=O)(N[C@@H]1C(=O)NCCCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H26N2O3/c1-18(2,23)10-9-13-6-5-7-14(12-13)16(21)20-15-8-3-4-11-19-17(15)22/h5-7,12,15,23H,3-4,8-11H2,1-2H3,(H,19,22)(H,20,21)/t15-/m0/s1
• InChIKey: FIGFPTQQOFXEIJ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-[(3S)-2-oxo-3-azepanyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.039722
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.667633
• LogD (pH = 7.4): 1.667633
• Log P: 1.6676332
• Molar Refractivity: 89.9528 cm^3
• Polarizability: 34.44502 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.24
• LOG S: -3.04
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5