1-[2-(3-methoxyphenyl)-2-oxoethyl]-4-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase ID: 217937
• Molecular Formular: C19H18N2O4
• Molecular Mass: 338.35722
• Monoisotopic Mass: 338.12665707
• SMILES: N1(C(=O)CN(C(=O)c2c1cccc2)C)CC(=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)CN1C(=O)CN(C(=O)c2c1cccc2)C
• InChI: InChI=1S/C19H18N2O4/c1-20-12-18(23)21(16-9-4-3-8-15(16)19(20)24)11-17(22)13-6-5-7-14(10-13)25-2/h3-10H,11-12H2,1-2H3
• InChIKey: DFPPJDHDVJAAKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-methoxyphenyl)-2-oxoethyl]-4-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC Traditional name: 1-[2-(3-methoxyphenyl)-2-oxoethyl]-4-methyl-3H-1,4-benzodiazepine-2,5-dione

Database IDs

• PubChem SID: 164273847
• PubChem CID: 16407926

CALCULATED PROPERTIES

• Acid pKa: 16.003706
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1488947
• LogD (pH = 7.4): 1.1488948
• Log P: 1.1488948
• Molar Refractivity: 92.7145 cm^3
• Polarizability: 35.018074 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds