6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(quinoxaline-5-carbonyl)-1,4-diazepan-2-one

• ChemBase ID: 527111
• Molecular Formular: C30H30N4O4
• Molecular Mass: 510.5836
• Monoisotopic Mass: 510.22670546
• SMILES: N1(C(=O)c2c3nccnc3ccc2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CCc2ccccc2)C(=O)CN(C1)C(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C30H30N4O4/c1-37-24-10-5-9-23(17-24)21-38-25-18-33(16-13-22-7-3-2-4-8-22)28(35)20-34(19-25)30(36)26-11-6-12-27-29(26)32-15-14-31-27/h2-12,14-15,17,25H,13,16,18-21H2,1H3
• InChIKey: SHGVZHFXGLSYAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(quinoxaline-5-carbonyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(quinoxaline-5-carbonyl)-1,4-diazepan-2-one
• Synonyms: 6-[(3-methoxybenzyl)oxy]-1-(2-phenylethyl)-4-(5-quinoxalinylcarbonyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.78
• LOG S: -3.91
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7

JChem

• H Donor: 0
• LogD (pH = 5.5): 3.136663
• LogD (pH = 7.4): 3.1366663
• Log P: 3.1366663
• Molar Refractivity: 143.2105 cm^3
• Polarizability: 56.50044 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 18.432621
• H Acceptors: 6