N-benzyl-5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1-cyclopropyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 693781
• Molecular Formular: C26H24ClN3O4
• Molecular Mass: 477.93946
• Monoisotopic Mass: 477.14553394
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccccc1)C(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CC1
• InChI: InChI=1S/C26H24ClN3O4/c27-19-6-9-23-18(12-19)14-29(10-11-34-23)26(33)22-16-30(20-7-8-20)15-21(24(22)31)25(32)28-13-17-4-2-1-3-5-17/h1-6,9,12,15-16,20H,7-8,10-11,13-14H2,(H,28,32)
• InChIKey: XNLPOTFCHNLDLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1-cyclopropyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-benzyl-5-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1-cyclopropyl-4-oxopyridine-3-carboxamide
• Synonyms: N-benzyl-5-[(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)carbonyl]-1-cyclopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -6.67
• Polar Surface Area: 80.64 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.520848
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0777876
• LogD (pH = 7.4): 3.0777879
• Log P: 3.0777879
• Molar Refractivity: 129.1296 cm^3
• Polarizability: 49.217136 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5