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

• ChemBase ID: 330641
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: N1(C(=O)CN(CC(C1)O)C/C=C/c1ccc(cc1)OC)C1CCCCC1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CC(O)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C21H30N2O3/c1-26-20-11-9-17(10-12-20)6-5-13-22-14-19(24)15-23(21(25)16-22)18-7-3-2-4-8-18/h5-6,9-12,18-19,24H,2-4,7-8,13-16H2,1H3/b6-5+
• InChIKey: XTUWHLYJLXZIDO-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4952965
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4658233
• LogD (pH = 7.4): 2.4340014
• Log P: 2.4826906
• Molar Refractivity: 104.0904 cm^3
• Polarizability: 40.354977 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.28
• LOG S: -2.52
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4