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

• ChemBase ID: 226325
• Molecular Formular: C17H17N3O4
• Molecular Mass: 327.33458
• Monoisotopic Mass: 327.12190604
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C)CC(=O)NCc1occc1
• Canonical SMILES: O=C(CN1C(=O)[C@H](C)NC(=O)c2c1cccc2)NCc1ccco1
• InChI: InChI=1S/C17H17N3O4/c1-11-17(23)20(10-15(21)18-9-12-5-4-8-24-12)14-7-3-2-6-13(14)16(22)19-11/h2-8,11H,9-10H2,1H3,(H,18,21)(H,19,22)/t11-/m0/s1
• InChIKey: ULCSOIYVNONDGK-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282235
• PubChem CID: 71692272

CALCULATED PROPERTIES

• Acid pKa: 12.794454
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.09886832
• LogD (pH = 7.4): 0.09886684
• Log P: 0.0988684
• Molar Refractivity: 85.7538 cm^3
• Polarizability: 32.411407 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds