3-(azepane-1-carbonyl)-1-(butan-2-yl)-5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1,4-dihydropyridin-4-one

• ChemBase ID: 587151
• Molecular Formular: C26H32ClN3O4
• Molecular Mass: 486.00298
• Monoisotopic Mass: 485.2081342
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)N1CCCCCC1)C(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: CCC(n1cc(C(=O)N2CCOc3c(C2)cc(Cl)cc3)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C26H32ClN3O4/c1-3-18(2)30-16-21(25(32)28-10-6-4-5-7-11-28)24(31)22(17-30)26(33)29-12-13-34-23-9-8-20(27)14-19(23)15-29/h8-9,14,16-18H,3-7,10-13,15H2,1-2H3
• InChIKey: JXGNEVYPFLISHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-carbonyl)-1-(butan-2-yl)-5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 3-(azepane-1-carbonyl)-5-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1-(sec-butyl)pyridin-4-one
• Synonyms: 3-(1-azepanylcarbonyl)-1-sec-butyl-5-[(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)carbonyl]-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7022655
• LogD (pH = 7.4): 3.7022665
• Log P: 3.7022665
• Molar Refractivity: 132.6369 cm^3
• Polarizability: 50.678444 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.11
• LOG S: -4.95
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 3