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

• ChemBase ID: 222393
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)NCCCOC(C)C
• Canonical SMILES: O=C(CC[C@@H]1NC(=O)c2c(NC1=O)cccc2)NCCCOC(C)C
• InChI: InChI=1S/C18H25N3O4/c1-12(2)25-11-5-10-19-16(22)9-8-15-18(24)20-14-7-4-3-6-13(14)17(23)21-15/h3-4,6-7,12,15H,5,8-11H2,1-2H3,(H,19,22)(H,20,24)(H,21,23)/t15-/m0/s1
• InChIKey: WDSOWUMKAJOQTD-HNNXBMFYSA-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-(propan-2-yloxy)propyl]propanamide
• IUPAC Traditional name: 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-isopropoxypropyl)propanamide

Database IDs

• PubChem SID: 164278303
• PubChem CID: 39378048

CALCULATED PROPERTIES

• Acid pKa: 12.032029
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0553149
• LogD (pH = 7.4): 1.0553061
• Log P: 1.0553157
• Molar Refractivity: 95.4165 cm^3
• Polarizability: 35.83068 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds