N-(5-tert-butyl-2-methoxyphenyl)-2-(hydroxymethyl)azepane-1-carboxamide

• ChemBase ID: 713581
• Molecular Formular: C19H30N2O3
• Molecular Mass: 334.4531
• Monoisotopic Mass: 334.22564283
• SMILES: C(=O)(N1C(CO)CCCCC1)Nc1cc(C(C)(C)C)ccc1OC
• Canonical SMILES: OCC1CCCCCN1C(=O)Nc1cc(ccc1OC)C(C)(C)C
• InChI: InChI=1S/C19H30N2O3/c1-19(2,3)14-9-10-17(24-4)16(12-14)20-18(23)21-11-7-5-6-8-15(21)13-22/h9-10,12,15,22H,5-8,11,13H2,1-4H3,(H,20,23)
• InChIKey: GGGMJVPISTYKDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-tert-butyl-2-methoxyphenyl)-2-(hydroxymethyl)azepane-1-carboxamide
• IUPAC Traditional name: N-(5-tert-butyl-2-methoxyphenyl)-2-(hydroxymethyl)azepane-1-carboxamide
• Synonyms: N-(5-tert-butyl-2-methoxyphenyl)-2-(hydroxymethyl)azepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.843526
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3767474
• LogD (pH = 7.4): 3.3767328
• Log P: 3.3767476
• Molar Refractivity: 97.2257 cm^3
• Polarizability: 37.08844 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.02
• LOG S: -4.22
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4