2-methyl-4-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 842161
• Molecular Formular: C20H21N3O
• Molecular Mass: 319.40024
• Monoisotopic Mass: 319.16846231
• SMILES: n1(c(CN2Cc3c(OC(C2)C)cccc3)ccc1)c1cnccc1
• Canonical SMILES: CC1CN(Cc2c(O1)cccc2)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C20H21N3O/c1-16-13-22(14-17-6-2-3-9-20(17)24-16)15-19-8-5-11-23(19)18-7-4-10-21-12-18/h2-12,16H,13-15H2,1H3
• InChIKey: BSCFQFZZLCWBRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 2-methyl-4-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 2-methyl-4-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1371744
• LogD (pH = 7.4): 2.9363494
• Log P: 3.3903418
• Molar Refractivity: 105.5993 cm^3
• Polarizability: 37.727024 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.99
• LOG S: -2.75
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 3