methyl (2S)-1-[(4-benzyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]pyrrolidine-2-carboxylate

• ChemBase ID: 344683
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: N1([C@H](C(=O)OC)CCC1)Cc1cc2CN(Cc3ccccc3)CCOc2cc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CN(CCO2)Cc1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-27-23(26)21-8-5-11-25(21)16-19-9-10-22-20(14-19)17-24(12-13-28-22)15-18-6-3-2-4-7-18/h2-4,6-7,9-10,14,21H,5,8,11-13,15-17H2,1H3/t21-/m0/s1
• InChIKey: JWOVBKMSEHSZFN-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-[(4-benzyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-[(4-benzyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]pyrrolidine-2-carboxylate
• Synonyms: methyl 1-[(4-benzyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]-L-prolinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.46913075
• LogD (pH = 7.4): 2.948157
• Log P: 3.4929473
• Molar Refractivity: 110.3902 cm^3
• Polarizability: 43.21149 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.15
• LOG S: -2.35
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5