N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetamide

• ChemBase ID: 221936
• Molecular Formular: C19H17N3O5
• Molecular Mass: 367.35538
• Monoisotopic Mass: 367.11682066
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(C[C@@H]1NC(=O)c2c(NC1=O)cccc2)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H17N3O5/c23-17(20-11-5-6-15-16(9-11)27-8-7-26-15)10-14-19(25)21-13-4-2-1-3-12(13)18(24)22-14/h1-6,9,14H,7-8,10H2,(H,20,23)(H,21,25)(H,22,24)/t14-/m0/s1
• InChIKey: KBVZGTMSOVVHHU-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide

Database IDs

• PubChem SID: 164277846
• PubChem CID: 39377458

CALCULATED PROPERTIES

• Acid pKa: 12.015379
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5109881
• LogD (pH = 7.4): 1.5109783
• Log P: 1.5109884
• Molar Refractivity: 98.101 cm^3
• Polarizability: 36.172497 Å^3
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds