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

• ChemBase ID: 343700
• Molecular Formular: C24H23ClFN3O5
• Molecular Mass: 487.9079232
• Monoisotopic Mass: 487.13102675
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1c(cc(cc1)F)Cl)CC2)C(=O)NC(c1occc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NC(c1ccco1)C)CCN(CC2)C(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C24H23ClFN3O5/c1-14(19-4-3-11-34-19)27-23(31)22-18-7-8-28(9-10-29(18)21(30)13-20(22)33-2)24(32)16-6-5-15(26)12-17(16)25/h3-6,11-14H,7-10H2,1-2H3,(H,27,31)
• InChIKey: ITPGYGARDQSRIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.171644
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5875922
• LogD (pH = 7.4): 1.5875869
• Log P: 1.5875933
• Molar Refractivity: 125.6748 cm^3
• Polarizability: 46.443645 Å^3
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.48
• LOG S: -5.87
• Polar Surface Area: 93.78 Å^2
• Rotatable Bonds: 4