4-[5-(methoxymethyl)furan-2-carbonyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 615771
• Molecular Formular: C26H29N3O6
• Molecular Mass: 479.52496
• Monoisotopic Mass: 479.20563566
• SMILES: N1(C(=O)c2oc(cc2)COC)CC(=O)N(CC(C1)OCc1cnccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C26H29N3O6/c1-32-18-22-9-10-24(35-22)26(31)29-15-23(34-17-20-4-3-11-27-12-20)14-28(25(30)16-29)13-19-5-7-21(33-2)8-6-19/h3-12,23H,13-18H2,1-2H3
• InChIKey: MWLWYQZLWWIRFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(methoxymethyl)furan-2-carbonyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-[5-(methoxymethyl)furan-2-carbonyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 1-(4-methoxybenzyl)-4-[5-(methoxymethyl)-2-furoyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.385878
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1003772
• LogD (pH = 7.4): 1.1596994
• Log P: 1.1605247
• Molar Refractivity: 128.7417 cm^3
• Polarizability: 49.313812 Å^3
• Polar Surface Area: 94.34 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.36
• LOG S: -2.9
• Polar Surface Area: 94.34 Å^2
• Rotatable Bonds: 7