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

• ChemBase ID: 649505
• Molecular Formular: C27H35N3O4
• Molecular Mass: 465.5845
• Monoisotopic Mass: 465.26275662
• SMILES: N1(C(=O)CN(CC(C1)OCc1ccncc1)C/C=C/c1cc(c(cc1)O)OC)C1CCCCC1
• Canonical SMILES: COc1cc(/C=C/CN2CC(OCc3ccncc3)CN(C(=O)C2)C2CCCCC2)ccc1O
• InChI: InChI=1S/C27H35N3O4/c1-33-26-16-21(9-10-25(26)31)6-5-15-29-17-24(34-20-22-11-13-28-14-12-22)18-30(27(32)19-29)23-7-3-2-4-8-23/h5-6,9-14,16,23-24,31H,2-4,7-8,15,17-20H2,1H3/b6-5+
• InChIKey: RLLRMVPDZXCMDG-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.992202
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.267038
• LogD (pH = 7.4): 3.2819445
• Log P: 3.3290524
• Molar Refractivity: 133.2782 cm^3
• Polarizability: 51.56593 Å^3
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.57
• LOG S: -3.99
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 7