6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[3-(pyridin-4-yl)propanoyl]-1,4-diazepan-2-one

• ChemBase ID: 445004
• Molecular Formular: C28H30FN3O4
• Molecular Mass: 491.5539032
• Monoisotopic Mass: 491.22203468
• SMILES: N1(C(=O)CN(C(=O)CCc2ccncc2)CC(C1)OCc1c(F)cccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)CCc1ccncc1
• InChI: InChI=1S/C28H30FN3O4/c1-35-24-9-6-22(7-10-24)16-31-17-25(36-20-23-4-2-3-5-26(23)29)18-32(19-28(31)34)27(33)11-8-21-12-14-30-15-13-21/h2-7,9-10,12-15,25H,8,11,16-20H2,1H3
• InChIKey: RMKDNGMHEIXDSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[3-(pyridin-4-yl)propanoyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[3-(pyridin-4-yl)propanoyl]-1,4-diazepan-2-one
• Synonyms: 6-[(2-fluorobenzyl)oxy]-1-(4-methoxybenzyl)-4-[3-(4-pyridinyl)propanoyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.401354
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7553706
• LogD (pH = 7.4): 2.8701952
• Log P: 2.8719363
• Molar Refractivity: 133.775 cm^3
• Polarizability: 51.5932 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.26
• LOG S: -3.15
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 8