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

• ChemBase ID: 485851
• Molecular Formular: C29H33N3O3
• Molecular Mass: 471.59062
• Monoisotopic Mass: 471.25219193
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ccc(c2c(C)cccc2)cc1)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(CC2)Cc1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C29H33N3O3/c1-21-7-3-4-8-24(21)23-11-9-22(10-12-23)20-30-16-13-25-28(29(34)31-14-5-6-15-31)26(35-2)19-27(33)32(25)18-17-30/h3-4,7-12,19H,5-6,13-18,20H2,1-2H3
• InChIKey: DPNQGFUWMUDLQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-3-{[4-(2-methylphenyl)phenyl]methyl}-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC Traditional name: 9-methoxy-3-{[4-(2-methylphenyl)phenyl]methyl}-10-(pyrrolidine-1-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• Synonyms: 9-methoxy-3-[(2'-methyl-4-biphenylyl)methyl]-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): 0.9305794
• LogD (pH = 7.4): 2.623902
• Log P: 3.0730765
• Molar Refractivity: 141.5173 cm^3
• Polarizability: 54.488518 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.74
• LOG S: -4.75
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 4