(2S)-2-amino-1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one

• ChemBase ID: 642460
• Molecular Formular: C18H19ClN2O3
• Molecular Mass: 346.80806
• Monoisotopic Mass: 346.10842016
• SMILES: N1(C(=O)[C@@H](N)C)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)[C@@H](N)C
• InChI: InChI=1S/C18H19ClN2O3/c1-11(20)18(23)21-5-6-24-17-14(10-21)7-13(9-16(17)22)12-3-2-4-15(19)8-12/h2-4,7-9,11,22H,5-6,10,20H2,1H3/t11-/m0/s1
• InChIKey: VGUKGYCDNQIQEM-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• Synonyms: 4-L-alanyl-7-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.663878
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2434728
• LogD (pH = 7.4): 1.385001
• Log P: 2.2254655
• Molar Refractivity: 93.1416 cm^3
• Polarizability: 37.462986 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.15
• LOG S: -3.56
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 2