2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide

• ChemBase ID: 226041
• Molecular Formular: C19H19N3O4
• Molecular Mass: 353.37186
• Monoisotopic Mass: 353.1375561
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)NCCc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CCNC(=O)C[C@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C19H19N3O4/c23-13-7-5-12(6-8-13)9-10-20-17(24)11-16-19(26)21-15-4-2-1-3-14(15)18(25)22-16/h1-8,16,23H,9-11H2,(H,20,24)(H,21,26)(H,22,25)/t16-/m1/s1
• InChIKey: RNKWWQFXXNMQKT-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281951
• PubChem CID: 71692025

CALCULATED PROPERTIES

• Acid pKa: 9.503258
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.6898135
• LogD (pH = 7.4): 1.6864661
• Log P: 1.6898564
• Molar Refractivity: 96.9337 cm^3
• Polarizability: 36.118294 Å^3
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds