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

• ChemBase ID: 426592
• Molecular Formular: C22H34N2O3
• Molecular Mass: 374.51696
• Monoisotopic Mass: 374.25694296
• SMILES: N1([C@H](C(=O)OC)CCC1)Cc1cc2CN(CC(CC)CC)CCOc2cc1
• Canonical SMILES: CCC(CN1CCOc2c(C1)cc(cc2)CN1CCC[C@H]1C(=O)OC)CC
• InChI: InChI=1S/C22H34N2O3/c1-4-17(5-2)14-23-11-12-27-21-9-8-18(13-19(21)16-23)15-24-10-6-7-20(24)22(25)26-3/h8-9,13,17,20H,4-7,10-12,14-16H2,1-3H3/t20-/m0/s1
• InChIKey: RUVZBEFQKYLHEF-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-{[4-(2-ethylbutyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-{[4-(2-ethylbutyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}pyrrolidine-2-carboxylate
• Synonyms: methyl 1-{[4-(2-ethylbutyl)-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): -0.03662728
• LogD (pH = 7.4): 2.375812
• Log P: 3.9019148
• Molar Refractivity: 108.7238 cm^3
• Polarizability: 42.82339 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.7
• LOG S: -2.2
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5