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

• ChemBase ID: 222504
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C20H21N3O4/c1-27-14-8-6-13(7-9-14)12-21-18(24)11-10-17-20(26)22-16-5-3-2-4-15(16)19(25)23-17/h2-9,17H,10-12H2,1H3,(H,21,24)(H,22,26)(H,23,25)/t17-/m0/s1
• InChIKey: NQSZCRUPNDLGAV-KRWDZBQOSA-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-[(4-methoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide

Database IDs

• PubChem SID: 164278414
• PubChem CID: 39378166

CALCULATED PROPERTIES

• Acid pKa: 12.031809
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8357501
• LogD (pH = 7.4): 1.8357408
• Log P: 1.8357505
• Molar Refractivity: 101.416 cm^3
• Polarizability: 38.021145 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds