4-[(3-chlorophenyl)methyl]-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-1,4-diazepan-5-one

• ChemBase ID: 436269
• Molecular Formular: C22H25ClN2O2
• Molecular Mass: 384.8991
• Monoisotopic Mass: 384.16045573
• SMILES: N1(C(=O)CCN(CC1)C/C=C/c1c(OC)cccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCC(=O)N(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H25ClN2O2/c1-27-21-10-3-2-7-19(21)8-5-12-24-13-11-22(26)25(15-14-24)17-18-6-4-9-20(23)16-18/h2-10,16H,11-15,17H2,1H3/b8-5+
• InChIKey: MMHJBTVUXGMTGG-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-chlorophenyl)methyl]-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-[(3-chlorophenyl)methyl]-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-1,4-diazepan-5-one
• Synonyms: 4-(3-chlorobenzyl)-1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.76
• LOG S: -3.3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 0
• LogD (pH = 5.5): 2.3928232
• LogD (pH = 7.4): 3.7404215
• Log P: 3.8792853
• Molar Refractivity: 111.2305 cm^3
• Polarizability: 42.712803 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3