N-{1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl}propanamide

• ChemBase ID: 542821
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: N1(C(=O)C(NC(=O)CC)C)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: CCC(=O)NC(C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1)C
• InChI: InChI=1S/C20H23N3O4/c1-3-18(25)22-13(2)20(26)23-7-8-27-19-16(12-23)9-15(10-17(19)24)14-5-4-6-21-11-14/h4-6,9-11,13,24H,3,7-8,12H2,1-2H3,(H,22,25)
• InChIKey: RLNMMHSETDNNJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl}propanamide
• IUPAC Traditional name: N-{1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl}propanamide
• Synonyms: N-[2-(9-hydroxy-7-pyridin-3-yl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-1-methyl-2-oxoethyl]propanamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.600683
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0429404
• LogD (pH = 7.4): 1.0988225
• Log P: 1.1023452
• Molar Refractivity: 100.2506 cm^3
• Polarizability: 39.91407 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: 0.83
• LOG S: -2.6