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

• ChemBase ID: 478805
• Molecular Formular: C24H31N3O4
• Molecular Mass: 425.52064
• Monoisotopic Mass: 425.23145649
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(OCC)cccc1)CC2)C(=O)N1CCCC1
• Canonical SMILES: CCOc1ccccc1CN1CCc2n(CC1)c(=O)cc(c2C(=O)N1CCCC1)OC
• InChI: InChI=1S/C24H31N3O4/c1-3-31-20-9-5-4-8-18(20)17-25-13-10-19-23(24(29)26-11-6-7-12-26)21(30-2)16-22(28)27(19)15-14-25/h4-5,8-9,16H,3,6-7,10-15,17H2,1-2H3
• InChIKey: PAPICTCRPWWYQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.45961523
• LogD (pH = 7.4): 0.94672924
• Log P: 1.1115665
• Molar Refractivity: 122.5517 cm^3
• Polarizability: 46.12135 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.1
• LOG S: -2.86
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 3