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

• ChemBase ID: 415108
• Molecular Formular: C26H32ClN3O4
• Molecular Mass: 486.00298
• Monoisotopic Mass: 485.2081342
• SMILES: c1(c(=O)c(C(=O)N2CCCCCC2)cn(c1)CC(C)C)C(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCOc3c(C2)cc(Cl)cc3)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C26H32ClN3O4/c1-18(2)14-28-16-21(25(32)29-9-5-3-4-6-10-29)24(31)22(17-28)26(33)30-11-12-34-23-8-7-20(27)13-19(23)15-30/h7-8,13,16-18H,3-6,9-12,14-15H2,1-2H3
• InChIKey: VWIHJFCEDAWOEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6506631
• LogD (pH = 7.4): 3.6506643
• Log P: 3.6506643
• Molar Refractivity: 132.6897 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: 2.2
• LOG S: -5.44
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 3