methyl 2-{4-[(4-phenylazepane-1-carbonyl)amino]phenoxy}acetate

• ChemBase ID: 854288
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)Nc1ccc(OCC(=O)OC)cc1
• Canonical SMILES: COC(=O)COc1ccc(cc1)NC(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H26N2O4/c1-27-21(25)16-28-20-11-9-19(10-12-20)23-22(26)24-14-5-8-18(13-15-24)17-6-3-2-4-7-17/h2-4,6-7,9-12,18H,5,8,13-16H2,1H3,(H,23,26)
• InChIKey: ICGOWSIYTBBHLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{4-[(4-phenylazepane-1-carbonyl)amino]phenoxy}acetate
• IUPAC Traditional name: methyl 2-[4-(4-phenylazepane-1-carbonylamino)phenoxy]acetate
• Synonyms: methyl (4-{[(4-phenylazepan-1-yl)carbonyl]amino}phenoxy)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.003684
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5067267
• LogD (pH = 7.4): 3.5067267
• Log P: 3.5067267
• Molar Refractivity: 108.0946 cm^3
• Polarizability: 41.382385 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.1
• LOG S: -4.64
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6