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

• ChemBase ID: 222135
• Molecular Formular: C21H23N3O5
• Molecular Mass: 397.42442
• Monoisotopic Mass: 397.16377085
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)CC[C@@H]2NC(=O)c3c(NC2=O)cccc3)ccc1OC
• InChI: InChI=1S/C21H23N3O5/c1-28-17-9-7-13(11-18(17)29-2)12-22-19(25)10-8-16-21(27)23-15-6-4-3-5-14(15)20(26)24-16/h3-7,9,11,16H,8,10,12H2,1-2H3,(H,22,25)(H,23,27)(H,24,26)/t16-/m0/s1
• InChIKey: QEMPLWYAYTXXKF-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278045
• PubChem CID: 39377687

CALCULATED PROPERTIES

• Acid pKa: 12.031707
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6780788
• LogD (pH = 7.4): 1.6780695
• Log P: 1.6780791
• Molar Refractivity: 107.8792 cm^3
• Polarizability: 40.560722 Å^3
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds