4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 819731
• Molecular Formular: C27H35N3O4
• Molecular Mass: 465.5845
• Monoisotopic Mass: 465.26275662
• SMILES: N1(C(=O)CN(CC(C1)OCc1ccncc1)C/C=C/c1ccc(cc1)OC)CC1CCOCC1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CC(OCc2ccncc2)CN(C(=O)C1)CC1CCOCC1
• InChI: InChI=1S/C27H35N3O4/c1-32-25-6-4-22(5-7-25)3-2-14-29-18-26(34-21-24-8-12-28-13-9-24)19-30(27(31)20-29)17-23-10-15-33-16-11-23/h2-9,12-13,23,26H,10-11,14-21H2,1H3/b3-2+
• InChIKey: GOIIJJHDMWUKHA-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 4-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-6-(4-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1894313
• LogD (pH = 7.4): 2.208678
• Log P: 2.2551339
• Molar Refractivity: 133.5766 cm^3
• Polarizability: 51.652527 Å^3
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.61
• LOG S: -1.75
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 8