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

• ChemBase ID: 391019
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC(c1ccccc1)C)CC2)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(CC2)CC(c1ccccc1)C
• InChI: InChI=1S/C24H31N3O3/c1-18(19-8-4-3-5-9-19)17-25-13-10-20-23(24(29)26-11-6-7-12-26)21(30-2)16-22(28)27(20)15-14-25/h3-5,8-9,16,18H,6-7,10-15,17H2,1-2H3
• InChIKey: NDYXXQVRUPTBPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-3-(2-phenylpropyl)-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-(2-phenylpropyl)-10-(pyrrolidine-1-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• Synonyms: 9-methoxy-3-(2-phenylpropyl)-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): -1.0662446
• LogD (pH = 7.4): 0.7078812
• Log P: 1.5660639
• Molar Refractivity: 120.5665 cm^3
• Polarizability: 45.365383 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: 2.1
• LOG S: -3.25
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 4