(1R,2R)-2-phenyl-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}cyclopropane-1-carboxamide

• ChemBase ID: 751558
• Molecular Formular: C25H26N2O2S
• Molecular Mass: 418.55114
• Monoisotopic Mass: 418.17149908
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)NCCN1Cc2c(OC(c3cscc3)C1)cccc2
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)NCCN1CC(Oc2c(C1)cccc2)c1cscc1
• InChI: InChI=1S/C25H26N2O2S/c28-25(22-14-21(22)18-6-2-1-3-7-18)26-11-12-27-15-19-8-4-5-9-23(19)29-24(16-27)20-10-13-30-17-20/h1-10,13,17,21-22,24H,11-12,14-16H2,(H,26,28)/t21-,22+,24?/m0/s1
• InChIKey: MENSDFFHOBUNSU-JCVDRHSJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-2-phenyl-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}cyclopropane-1-carboxamide
• IUPAC Traditional name: (1R,2R)-2-phenyl-N-{2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}cyclopropane-1-carboxamide
• Synonyms: (1R*,2R*)-2-phenyl-N-{2-[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.519449
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.760339
• LogD (pH = 7.4): 4.1938357
• Log P: 4.3726106
• Molar Refractivity: 119.9199 cm^3
• Polarizability: 46.68703 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.41
• LOG S: -5.96
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6