1-methyl-4-(oxan-2-ylmethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase ID: 455543
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)CC1OCCCC1
• Canonical SMILES: O=C1CN(CC2CCCCO2)C(=O)c2c(N1C)cccc2
• InChI: InChI=1S/C16H20N2O3/c1-17-14-8-3-2-7-13(14)16(20)18(11-15(17)19)10-12-6-4-5-9-21-12/h2-3,7-8,12H,4-6,9-11H2,1H3
• InChIKey: ILOPZHFHONSZDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(oxan-2-ylmethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC Traditional name: 1-methyl-4-(oxan-2-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione
• Synonyms: 1-methyl-4-(tetrahydro-2H-pyran-2-ylmethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9375014
• LogD (pH = 7.4): 0.9375014
• Log P: 0.9375014
• Molar Refractivity: 79.2053 cm^3
• Polarizability: 30.184673 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.03
• LOG S: -2.64
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2