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

• ChemBase ID: 447799
• Molecular Formular: C22H23ClN2O3
• Molecular Mass: 398.88262
• Monoisotopic Mass: 398.13972029
• SMILES: N1(C(=O)CCN(C(=O)/C=C/c2cc(Cl)ccc2)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CCC1=O)C(=O)/C=C/c1cccc(c1)Cl
• InChI: InChI=1S/C22H23ClN2O3/c1-28-20-7-3-5-18(15-20)16-25-13-12-24(11-10-22(25)27)21(26)9-8-17-4-2-6-19(23)14-17/h2-9,14-15H,10-13,16H2,1H3/b9-8+
• InChIKey: XLVOZVMHBLQQHX-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[(2E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
• Synonyms: 1-[(2E)-3-(3-chlorophenyl)-2-propenoyl]-4-(3-methoxybenzyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1312225
• LogD (pH = 7.4): 3.131223
• Log P: 3.131223
• Molar Refractivity: 110.9867 cm^3
• Polarizability: 42.396416 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.97
• LOG S: -3.8
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4