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

• ChemBase ID: 442710
• Molecular Formular: C16H15N3O2
• Molecular Mass: 281.3092
• Monoisotopic Mass: 281.11642674
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)Cc1cnccc1
• Canonical SMILES: CN1C(=O)CN(C(=O)c2c1cccc2)Cc1cccnc1
• InChI: InChI=1S/C16H15N3O2/c1-18-14-7-3-2-6-13(14)16(21)19(11-15(18)20)10-12-5-4-8-17-9-12/h2-9H,10-11H2,1H3
• InChIKey: SPAXKOQRNJGASQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5088957
• LogD (pH = 7.4): 0.58013517
• Log P: 0.5811444
• Molar Refractivity: 78.8053 cm^3
• Polarizability: 29.69044 Å^3
• Polar Surface Area: 53.51 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: -0.33
• LOG S: -0.98
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2