2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide

• ChemBase ID: 221920
• Molecular Formular: C19H19N3O4
• Molecular Mass: 353.37186
• Monoisotopic Mass: 353.1375561
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C19H19N3O4/c1-26-13-8-6-12(7-9-13)11-20-17(23)10-16-19(25)21-15-5-3-2-4-14(15)18(24)22-16/h2-9,16H,10-11H2,1H3,(H,20,23)(H,21,25)(H,22,24)/t16-/m0/s1
• InChIKey: TWZCTMHQBJAZRB-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
• IUPAC Traditional name: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide

Database IDs

• PubChem SID: 164277830
• PubChem CID: 29148577

CALCULATED PROPERTIES

• Acid pKa: 12.017789
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.547089
• LogD (pH = 7.4): 1.5470792
• Log P: 1.5470892
• Molar Refractivity: 96.661 cm^3
• Polarizability: 36.186016 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds