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

• ChemBase ID: 222275
• Molecular Formular: C19H19N3O5
• Molecular Mass: 369.37126
• Monoisotopic Mass: 369.13247072
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)Nc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)NC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C19H19N3O5/c1-26-12-7-11(8-13(9-12)27-2)20-17(23)10-16-19(25)21-15-6-4-3-5-14(15)18(24)22-16/h3-9,16H,10H2,1-2H3,(H,20,23)(H,21,25)(H,22,24)/t16-/m0/s1
• InChIKey: KMQDREOQHWNBCR-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278185
• PubChem CID: 39377879

CALCULATED PROPERTIES

• Acid pKa: 11.99849
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6825131
• LogD (pH = 7.4): 1.6825029
• Log P: 1.6825132
• Molar Refractivity: 100.07 cm^3
• Polarizability: 36.88658 Å^3
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds