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

• ChemBase ID: 227731
• Molecular Formular: C19H17N3O5
• Molecular Mass: 367.35538
• Monoisotopic Mass: 367.11682066
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C19H17N3O5/c23-17(20-11-5-7-15-16(9-11)27-10-26-15)8-6-14-19(25)21-13-4-2-1-3-12(13)18(24)22-14/h1-5,7,9,14H,6,8,10H2,(H,20,23)(H,21,25)(H,22,24)/t14-/m0/s1
• InChIKey: ZRWKBJZZDVUTGE-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283641
• PubChem CID: 71754852

CALCULATED PROPERTIES

• Acid pKa: 12.029372
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9097503
• LogD (pH = 7.4): 1.9097408
• Log P: 1.9097505
• Molar Refractivity: 97.6655 cm^3
• Polarizability: 36.17004 Å^3
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds