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

• ChemBase ID: 221935
• Molecular Formular: C15H19N3O4
• Molecular Mass: 305.32906
• Monoisotopic Mass: 305.1375561
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C15H19N3O4/c1-22-8-4-7-16-13(19)9-12-15(21)17-11-6-3-2-5-10(11)14(20)18-12/h2-3,5-6,12H,4,7-9H2,1H3,(H,16,19)(H,17,21)(H,18,20)/t12-/m0/s1
• InChIKey: JQUNYMDCZQTAIL-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277845
• PubChem CID: 39377457

CALCULATED PROPERTIES

• Acid pKa: 12.017994
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.006728606
• LogD (pH = 7.4): -0.006738362
• Log P: -0.006728419
• Molar Refractivity: 81.4941 cm^3
• Polarizability: 30.337223 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds