4-[(1R,2S)-2-propylcyclopropanecarbonyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 664709
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: [C@@H]1(C(=O)N2Cc3c(c(cc(c3)c3cnccc3)O)OCC2)C[C@@H]1CCC
• Canonical SMILES: CCC[C@H]1C[C@H]1C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C21H24N2O3/c1-2-4-14-10-18(14)21(25)23-7-8-26-20-17(13-23)9-16(11-19(20)24)15-5-3-6-22-12-15/h3,5-6,9,11-12,14,18,24H,2,4,7-8,10,13H2,1H3/t14-,18+/m0/s1
• InChIKey: YXZVZQQUKFJWDM-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R,2S)-2-propylcyclopropanecarbonyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-[(1R,2S)-2-propylcyclopropanecarbonyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-{[(1R*,2S*)-2-propylcyclopropyl]carbonyl}-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.601312
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8348758
• LogD (pH = 7.4): 2.8907619
• Log P: 2.894281
• Molar Refractivity: 99.4761 cm^3
• Polarizability: 39.821857 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.55
• LOG S: -3.95
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4