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

• ChemBase ID: 222651
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C16H21N3O4/c1-23-10-4-9-17-14(20)8-7-13-16(22)18-12-6-3-2-5-11(12)15(21)19-13/h2-3,5-6,13H,4,7-10H2,1H3,(H,17,20)(H,18,22)(H,19,21)/t13-/m0/s1
• InChIKey: QDFGLXJHMQHONM-ZDUSSCGKSA-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-(3-methoxypropyl)propanamide
• IUPAC Traditional name: 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methoxypropyl)propanamide

Database IDs

• PubChem SID: 164278561
• PubChem CID: 39378346

CALCULATED PROPERTIES

• Acid pKa: 12.031983
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.28193194
• LogD (pH = 7.4): 0.28192315
• Log P: 0.28193277
• Molar Refractivity: 86.2491 cm^3
• Polarizability: 32.166885 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds