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

• ChemBase ID: 389395
• Molecular Formular: C26H32N2O4
• Molecular Mass: 436.54328
• Monoisotopic Mass: 436.23620751
• SMILES: N1([C@H](C(=O)OC)CCC1)Cc1cc2CN(Cc3c(OCC=C)cccc3)CCOc2cc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCOc2c(C1)cc(cc2)CN1CCC[C@H]1C(=O)OC
• InChI: InChI=1S/C26H32N2O4/c1-3-14-31-24-9-5-4-7-21(24)18-27-13-15-32-25-11-10-20(16-22(25)19-27)17-28-12-6-8-23(28)26(29)30-2/h3-5,7,9-11,16,23H,1,6,8,12-15,17-19H2,2H3/t23-/m0/s1
• InChIKey: ADIAKTQEAOYDCK-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5632498
• LogD (pH = 7.4): 3.8152885
• Log P: 4.066526
• Molar Refractivity: 126.0161 cm^3
• Polarizability: 49.16734 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.85
• LOG S: -2.73
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 8