N-[(4-hydroxyazepan-4-yl)methyl]-3-(3-methoxyphenyl)benzamide

• ChemBase ID: 766909
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: C(=O)(c1cc(c2cc(OC)ccc2)ccc1)NCC1(CCNCCC1)O
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)C(=O)NCC1(O)CCNCCC1
• InChI: InChI=1S/C21H26N2O3/c1-26-19-8-3-6-17(14-19)16-5-2-7-18(13-16)20(24)23-15-21(25)9-4-11-22-12-10-21/h2-3,5-8,13-14,22,25H,4,9-12,15H2,1H3,(H,23,24)
• InChIKey: BXIYIZYPANZNIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-hydroxyazepan-4-yl)methyl]-3-(3-methoxyphenyl)benzamide
• IUPAC Traditional name: N-[(4-hydroxyazepan-4-yl)methyl]-3-(3-methoxyphenyl)benzamide
• Synonyms: N-[(4-hydroxy-4-azepanyl)methyl]-3'-methoxy-3-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.276052
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2750406
• LogD (pH = 7.4): -0.42607632
• Log P: 1.9319038
• Molar Refractivity: 102.6154 cm^3
• Polarizability: 40.944416 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.03
• LOG S: -3.52
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5