3-[(4-chlorophenyl)methyl]-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase ID: 383917
• Molecular Formular: C22H26ClN3O3
• Molecular Mass: 415.91314
• Monoisotopic Mass: 415.16626939
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ccc(Cl)cc1)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(CC2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H26ClN3O3/c1-29-19-14-20(27)26-13-12-24(15-16-4-6-17(23)7-5-16)11-8-18(26)21(19)22(28)25-9-2-3-10-25/h4-7,14H,2-3,8-13,15H2,1H3
• InChIKey: UFMQOYMIIWOPHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chlorophenyl)methyl]-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC Traditional name: 3-[(4-chlorophenyl)methyl]-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• Synonyms: 3-(4-chlorobenzyl)-9-methoxy-10-(1-pyrrolidinylcarbonyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.2265068
• LogD (pH = 7.4): 1.425085
• Log P: 1.5164745
• Molar Refractivity: 116.1447 cm^3
• Polarizability: 43.636433 Å^3
• Polar Surface Area: 53.09 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: 2.37
• LOG S: -3.05
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 3