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

• ChemBase ID: 222210
• Molecular Formular: C17H17N3O4
• Molecular Mass: 327.33458
• Monoisotopic Mass: 327.12190604
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)NCc1occc1
• Canonical SMILES: O=C(CC[C@@H]1NC(=O)c2c(NC1=O)cccc2)NCc1ccco1
• InChI: InChI=1S/C17H17N3O4/c21-15(18-10-11-4-3-9-24-11)8-7-14-17(23)19-13-6-2-1-5-12(13)16(22)20-14/h1-6,9,14H,7-8,10H2,(H,18,21)(H,19,23)(H,20,22)/t14-/m0/s1
• InChIKey: GMKZFDNYQLMSCW-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278120
• PubChem CID: 39377797

CALCULATED PROPERTIES

• Acid pKa: 12.015028
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.053668
• LogD (pH = 7.4): 1.0536584
• Log P: 1.0536683
• Molar Refractivity: 87.3437 cm^3
• Polarizability: 32.41253 Å^3
• Polar Surface Area: 100.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds