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

• ChemBase ID: 587270
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: C(=O)(NCC1(CCNCCC1)O)c1ccc(Oc2cc(ccc2)C)cc1
• Canonical SMILES: Cc1cccc(c1)Oc1ccc(cc1)C(=O)NCC1(O)CCNCCC1
• InChI: InChI=1S/C21H26N2O3/c1-16-4-2-5-19(14-16)26-18-8-6-17(7-9-18)20(24)23-15-21(25)10-3-12-22-13-11-21/h2,4-9,14,22,25H,3,10-13,15H2,1H3,(H,23,24)
• InChIKey: CBCQKLFNMWIDNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.248779
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.7508862
• LogD (pH = 7.4): 0.09807821
• Log P: 2.4560583
• Molar Refractivity: 102.298 cm^3
• Polarizability: 39.558105 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: 3.21
• LOG S: -4.53
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5