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

• ChemBase ID: 225343
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CCC(=O)NCCc1ccc(cc1)O
• Canonical SMILES: O=C(CC[C@H]1NC(=O)c2c(NC1=O)cccc2)NCCc1ccc(cc1)O
• InChI: InChI=1S/C20H21N3O4/c24-14-7-5-13(6-8-14)11-12-21-18(25)10-9-17-20(27)22-16-4-2-1-3-15(16)19(26)23-17/h1-8,17,24H,9-12H2,(H,21,25)(H,22,27)(H,23,26)/t17-/m1/s1
• InChIKey: FQFAVSDHBWKNQQ-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281253
• PubChem CID: 56763553

CALCULATED PROPERTIES

• Acid pKa: 9.5033
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.9784744
• LogD (pH = 7.4): 1.9751276
• Log P: 1.9785175
• Molar Refractivity: 101.6887 cm^3
• Polarizability: 37.953167 Å^3
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds