1-[(4-methoxyphenyl)methyl]-4-(oxane-4-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 525011
• Molecular Formular: C25H31N3O5
• Molecular Mass: 453.53074
• Monoisotopic Mass: 453.22637111
• SMILES: N1(C(=O)C2CCOCC2)CC(=O)N(CC(C1)OCc1cnccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)C1CCOCC1
• InChI: InChI=1S/C25H31N3O5/c1-31-22-6-4-19(5-7-22)14-27-15-23(33-18-20-3-2-10-26-13-20)16-28(17-24(27)29)25(30)21-8-11-32-12-9-21/h2-7,10,13,21,23H,8-9,11-12,14-18H2,1H3
• InChIKey: NNUACIQXOMXFIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-4-(oxane-4-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]-4-(oxane-4-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 1-(4-methoxybenzyl)-6-(3-pyridinylmethoxy)-4-(tetrahydro-2H-pyran-4-ylcarbonyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.400972
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.81118375
• LogD (pH = 7.4): 0.8705062
• Log P: 0.8713316
• Molar Refractivity: 122.9864 cm^3
• Polarizability: 47.84128 Å^3
• Polar Surface Area: 81.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.65
• LOG S: -1.26
• Polar Surface Area: 81.2 Å^2
• Rotatable Bonds: 6