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

• ChemBase ID: 222255
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C21H23N3O4/c1-28-15-8-6-14(7-9-15)12-13-22-19(25)11-10-18-21(27)23-17-5-3-2-4-16(17)20(26)24-18/h2-9,18H,10-13H2,1H3,(H,22,25)(H,23,27)(H,24,26)/t18-/m0/s1
• InChIKey: ZCUPWBNEQHAAEY-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278165
• PubChem CID: 39377855

CALCULATED PROPERTIES

• Acid pKa: 12.0319605
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.124411
• LogD (pH = 7.4): 2.124402
• Log P: 2.1244116
• Molar Refractivity: 106.171 cm^3
• Polarizability: 39.85919 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds