2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide

• ChemBase ID: 224755
• Molecular Formular: C24H27N3O5
• Molecular Mass: 437.48828
• Monoisotopic Mass: 437.19507098
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)C[C@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C24H27N3O5/c1-31-17-8-6-16(7-9-17)24(10-12-32-13-11-24)15-25-21(28)14-20-23(30)26-19-5-3-2-4-18(19)22(29)27-20/h2-9,20H,10-15H2,1H3,(H,25,28)(H,26,30)(H,27,29)/t20-/m1/s1
• InChIKey: ZIYDRGGKURJQHE-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide
• IUPAC Traditional name: 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide

Database IDs

• PubChem SID: 164280665
• PubChem CID: 52905284

CALCULATED PROPERTIES

• Acid pKa: 12.017991
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7562076
• LogD (pH = 7.4): 1.7561978
• Log P: 1.7562077
• Molar Refractivity: 119.835 cm^3
• Polarizability: 45.361034 Å^3
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds