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

• ChemBase ID: 344709
• Molecular Formular: C24H30N2O3
• Molecular Mass: 394.5066
• Monoisotopic Mass: 394.22564283
• SMILES: N1([C@H](C(=O)OC)CCC1)Cc1cc2c(OCCN(C2)CCc2ccccc2)cc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CN(CCO2)CCc1ccccc1
• InChI: InChI=1S/C24H30N2O3/c1-28-24(27)22-8-5-12-26(22)17-20-9-10-23-21(16-20)18-25(14-15-29-23)13-11-19-6-3-2-4-7-19/h2-4,6-7,9-10,16,22H,5,8,11-15,17-18H2,1H3/t22-/m0/s1
• InChIKey: NOGWTHACJIQFTB-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-{[4-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-{[4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}pyrrolidine-2-carboxylate
• Synonyms: methyl 1-{[4-(2-phenylethyl)-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): 0.075752564
• LogD (pH = 7.4): 2.6043174
• Log P: 3.7816086
• Molar Refractivity: 115.1452 cm^3
• Polarizability: 44.98 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.48
• LOG S: -3.08
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6