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

• ChemBase ID: 222544
• Molecular Formular: C18H17N3O4
• Molecular Mass: 339.34528
• Monoisotopic Mass: 339.12190604
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C18H17N3O4/c1-25-12-8-6-11(7-9-12)19-16(22)10-15-18(24)20-14-5-3-2-4-13(14)17(23)21-15/h2-9,15H,10H2,1H3,(H,19,22)(H,20,24)(H,21,23)/t15-/m0/s1
• InChIKey: SOYNHKMNWHWNEW-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278454
• PubChem CID: 39378209

CALCULATED PROPERTIES

• Acid pKa: 12.017265
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8401843
• LogD (pH = 7.4): 1.8401746
• Log P: 1.8401846
• Molar Refractivity: 93.6068 cm^3
• Polarizability: 34.34313 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds