6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-(quinoxalin-5-ylmethyl)-1,4-diazepan-2-one

• ChemBase ID: 693367
• Molecular Formular: C26H32N4O3
• Molecular Mass: 448.55728
• Monoisotopic Mass: 448.2474409
• SMILES: N1(C(=O)CN(Cc2c3nccnc3ccc2)CC(C1)OCc1cc(OC)ccc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CC(C)C)Cc1cccc2c1nccn2
• InChI: InChI=1S/C26H32N4O3/c1-19(2)13-30-16-23(33-18-20-6-4-8-22(12-20)32-3)15-29(17-25(30)31)14-21-7-5-9-24-26(21)28-11-10-27-24/h4-12,19,23H,13-18H2,1-3H3
• InChIKey: BYBGMTQMTRVATN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-(quinoxalin-5-ylmethyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-(quinoxalin-5-ylmethyl)-1,4-diazepan-2-one
• Synonyms: 1-isobutyl-6-[(3-methoxybenzyl)oxy]-4-(5-quinoxalinylmethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5530592
• LogD (pH = 7.4): 2.8802605
• Log P: 3.0112395
• Molar Refractivity: 127.258 cm^3
• Polarizability: 51.12498 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.75
• LOG S: -2.76
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 6