N-[5-(dimethylamino)-2-methylphenyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase ID: 600944
• Molecular Formular: C21H34N4O2
• Molecular Mass: 374.52026
• Monoisotopic Mass: 374.26817635
• SMILES: C(=O)(N1CC(OCCC1)CN1CCCCC1)Nc1cc(N(C)C)ccc1C
• Canonical SMILES: O=C(N1CCCOC(C1)CN1CCCCC1)Nc1cc(ccc1C)N(C)C
• InChI: InChI=1S/C21H34N4O2/c1-17-8-9-18(23(2)3)14-20(17)22-21(26)25-12-7-13-27-19(16-25)15-24-10-5-4-6-11-24/h8-9,14,19H,4-7,10-13,15-16H2,1-3H3,(H,22,26)
• InChIKey: NTNYAZRKNXMWCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(dimethylamino)-2-methylphenyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: N-[5-(dimethylamino)-2-methylphenyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• Synonyms: N-[5-(dimethylamino)-2-methylphenyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.429323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2406621
• LogD (pH = 7.4): 1.5706611
• Log P: 2.716465
• Molar Refractivity: 112.6321 cm^3
• Polarizability: 42.105892 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.96
• LOG S: -4.46
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4