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

• ChemBase ID: 222612
• Molecular Formular: C20H21N3O6
• Molecular Mass: 399.39724
• Monoisotopic Mass: 399.14303541
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)C[C@@H]2NC(=O)c3c(NC2=O)cccc3)cc(c1OC)OC
• InChI: InChI=1S/C20H21N3O6/c1-27-15-8-11(9-16(28-2)18(15)29-3)21-17(24)10-14-20(26)22-13-7-5-4-6-12(13)19(25)23-14/h4-9,14H,10H2,1-3H3,(H,21,24)(H,22,26)(H,23,25)/t14-/m0/s1
• InChIKey: LKBSNOLTOVNNBO-AWEZNQCLSA-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-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC Traditional name: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide

Database IDs

• PubChem SID: 164278522
• PubChem CID: 39378290

CALCULATED PROPERTIES

• Acid pKa: 12.011215
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.5248418
• LogD (pH = 7.4): 1.5248319
• Log P: 1.524842
• Molar Refractivity: 106.5332 cm^3
• Polarizability: 39.435272 Å^3
• Polar Surface Area: 114.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds