3-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(furan-2-yl)ethyl]propanamide

• ChemBase ID: 226705
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CCC(=O)NCCc1occc1
• Canonical SMILES: O=C(CC[C@H]1NC(=O)c2c(NC1=O)cccc2)NCCc1ccco1
• InChI: InChI=1S/C18H19N3O4/c22-16(19-10-9-12-4-3-11-25-12)8-7-15-18(24)20-14-6-2-1-5-13(14)17(23)21-15/h1-6,11,15H,7-10H2,(H,19,22)(H,20,24)(H,21,23)/t15-/m1/s1
• InChIKey: MYUQKKJQMGZWDB-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(furan-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(furan-2-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164282615
• PubChem CID: 71753859

CALCULATED PROPERTIES

• Acid pKa: 12.031687
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1136276
• LogD (pH = 7.4): 1.1136184
• Log P: 1.113628
• Molar Refractivity: 92.2091 cm^3
• Polarizability: 34.244606 Å^3
• Polar Surface Area: 100.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds