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

• ChemBase ID: 222567
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C15H17N3O3/c1-2-9-16-13(19)8-7-12-15(21)17-11-6-4-3-5-10(11)14(20)18-12/h2-6,12H,1,7-9H2,(H,16,19)(H,17,21)(H,18,20)/t12-/m0/s1
• InChIKey: BHKHWECXTWEFAQ-LBPRGKRZSA-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-(prop-2-en-1-yl)propanamide
• IUPAC Traditional name: 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(prop-2-en-1-yl)propanamide

Database IDs

• PubChem SID: 164278477
• PubChem CID: 39378242

CALCULATED PROPERTIES

• Acid pKa: 12.031899
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0001978
• LogD (pH = 7.4): 1.0001887
• Log P: 1.0001984
• Molar Refractivity: 79.5029 cm^3
• Polarizability: 29.360737 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds