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

• ChemBase ID: 222541
• Molecular Formular: C15H19N3O4
• Molecular Mass: 305.32906
• Monoisotopic Mass: 305.1375561
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)NCCOC
• Canonical SMILES: COCCNC(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C15H19N3O4/c1-22-9-8-16-13(19)7-6-12-15(21)17-11-5-3-2-4-10(11)14(20)18-12/h2-5,12H,6-9H2,1H3,(H,16,19)(H,17,21)(H,18,20)/t12-/m0/s1
• InChIKey: OYKJXALJBRGNPX-LBPRGKRZSA-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-(2-methoxyethyl)propanamide
• IUPAC Traditional name: 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-methoxyethyl)propanamide

Database IDs

• PubChem SID: 164278451
• PubChem CID: 39378206

CALCULATED PROPERTIES

• Acid pKa: 12.031901
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.2219726
• LogD (pH = 7.4): 0.22196342
• Log P: 0.22197305
• Molar Refractivity: 81.3837 cm^3
• Polarizability: 30.337229 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds