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

• ChemBase ID: 226059
• Molecular Formular: C22H25N3O5
• Molecular Mass: 411.451
• Monoisotopic Mass: 411.17942092
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C)CC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)CN2C(=O)[C@H](C)NC(=O)c3c2cccc3)ccc1OC
• InChI: InChI=1S/C22H25N3O5/c1-14-22(28)25(17-7-5-4-6-16(17)21(27)24-14)13-20(26)23-11-10-15-8-9-18(29-2)19(12-15)30-3/h4-9,12,14H,10-11,13H2,1-3H3,(H,23,26)(H,24,27)/t14-/m0/s1
• InChIKey: AIKFOWQVGQPRQJ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281969
• PubChem CID: 71692040

CALCULATED PROPERTIES

• Acid pKa: 14.319386
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0119404
• LogD (pH = 7.4): 1.0119404
• Log P: 1.0119405
• Molar Refractivity: 111.0443 cm^3
• Polarizability: 42.395615 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds