4-[(dimethylamino)methyl]-1-(2-phenoxybenzoyl)azepan-4-ol

• ChemBase ID: 541419
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: C(=O)(c1c(Oc2ccccc2)cccc1)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1ccccc1Oc1ccccc1)C
• InChI: InChI=1S/C22H28N2O3/c1-23(2)17-22(26)13-8-15-24(16-14-22)21(25)19-11-6-7-12-20(19)27-18-9-4-3-5-10-18/h3-7,9-12,26H,8,13-17H2,1-2H3
• InChIKey: ODEMTIGUQOYSLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylamino)methyl]-1-(2-phenoxybenzoyl)azepan-4-ol
• IUPAC Traditional name: 4-[(dimethylamino)methyl]-1-(2-phenoxybenzoyl)azepan-4-ol
• Synonyms: 4-[(dimethylamino)methyl]-1-(2-phenoxybenzoyl)-4-azepanol

CALCULATED PROPERTIES

JChem

• Polarizability: 41.48082 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.369502
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7262171
• LogD (pH = 7.4): 0.7825385
• Log P: 2.549361
• Molar Refractivity: 107.4482 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -3.61