3-[(2-chlorophenyl)methyl]-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: 409438
• Molecular Formular: C24H26ClN3O4
• Molecular Mass: 455.93394
• Monoisotopic Mass: 455.16118401
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(Cl)cccc1)CC2)C(=O)NC(c1occc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NC(c1ccco1)C)CCN(CC2)Cc1ccccc1Cl
• InChI: InChI=1S/C24H26ClN3O4/c1-16(20-8-5-13-32-20)26-24(30)23-19-9-10-27(15-17-6-3-4-7-18(17)25)11-12-28(19)22(29)14-21(23)31-2/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,26,30)
• InChIKey: IHSJOMWGGYDVHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chlorophenyl)methyl]-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-chlorophenyl)methyl]-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-chlorobenzyl)-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: 12.453822
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.79072577
• LogD (pH = 7.4): 1.9953619
• Log P: 2.0882957
• Molar Refractivity: 125.1293 cm^3
• Polarizability: 47.154305 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.48
• LOG S: -4.61
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 5