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

• ChemBase ID: 226776
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CCC(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(NC1CCOC(C1)(C)C)CC[C@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C19H25N3O4/c1-19(2)11-12(9-10-26-19)20-16(23)8-7-15-18(25)21-14-6-4-3-5-13(14)17(24)22-15/h3-6,12,15H,7-11H2,1-2H3,(H,20,23)(H,21,25)(H,22,24)/t12?,15-/m1/s1
• InChIKey: PYKWQTVARNTDKH-WPZCJLIBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282686
• PubChem CID: 71753928

CALCULATED PROPERTIES

• Acid pKa: 12.031961
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.92728424
• LogD (pH = 7.4): 0.9272767
• Log P: 0.9272863
• Molar Refractivity: 97.8727 cm^3
• Polarizability: 36.94664 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds