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

• ChemBase ID: 225953
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CN1C(=O)[C@H](C)NC(=O)c2c1cccc2
• InChI: InChI=1S/C21H23N3O4/c1-14-21(27)24(18-6-4-3-5-17(18)20(26)23-14)13-19(25)22-12-11-15-7-9-16(28-2)10-8-15/h3-10,14H,11-13H2,1-2H3,(H,22,25)(H,23,26)/t14-/m0/s1
• InChIKey: AQGXFBHKYVFKNS-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281863
• PubChem CID: 71691951

CALCULATED PROPERTIES

• Acid pKa: 14.3422575
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1696117
• LogD (pH = 7.4): 1.1696117
• Log P: 1.1696117
• Molar Refractivity: 104.5811 cm^3
• Polarizability: 39.858044 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds