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

• ChemBase ID: 226409
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C)CC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CN1C(=O)[C@H](C)NC(=O)c2c1cccc2
• InChI: InChI=1S/C20H21N3O4/c1-13-20(26)23(17-6-4-3-5-16(17)19(25)22-13)12-18(24)21-11-14-7-9-15(27-2)10-8-14/h3-10,13H,11-12H2,1-2H3,(H,21,24)(H,22,25)/t13-/m0/s1
• InChIKey: GJENWYAJWXIELE-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282319
• PubChem CID: 71692350

CALCULATED PROPERTIES

• Acid pKa: 14.287406
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.88095045
• LogD (pH = 7.4): 0.88095045
• Log P: 0.8809505
• Molar Refractivity: 99.8261 cm^3
• Polarizability: 38.02 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds