3-benzoyl-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 466284
• Molecular Formular: C25H27N3O5
• Molecular Mass: 449.49898
• Monoisotopic Mass: 449.19507098
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1ccccc1)CC2)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(C(c1ccco1)C)C)CCN(CC2)C(=O)c1ccccc1
• InChI: InChI=1S/C25H27N3O5/c1-17(20-10-7-15-33-20)26(2)25(31)23-19-11-12-27(24(30)18-8-5-4-6-9-18)13-14-28(19)22(29)16-21(23)32-3/h4-10,15-17H,11-14H2,1-3H3
• InChIKey: ZJZZSNDBJRYABB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 3-benzoyl-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 3-benzoyl-N-[1-(2-furyl)ethyl]-9-methoxy-N-methyl-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0645205
• LogD (pH = 7.4): 1.0645227
• Log P: 1.0645229
• Molar Refractivity: 125.5503 cm^3
• Polarizability: 46.600945 Å^3
• Polar Surface Area: 83.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.45
• LOG S: -3.77
• Polar Surface Area: 84.99 Å^2
• Rotatable Bonds: 4