2-ethyl-7-methoxy-4-[(4-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 501656
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: c1(c(nc[nH]1)C)CN1Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(Cc2c(O1)ccc(c2)OC)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H23N3O2/c1-4-14-9-20(10-16-12(2)18-11-19-16)8-13-7-15(21-3)5-6-17(13)22-14/h5-7,11,14H,4,8-10H2,1-3H3,(H,18,19)
• InChIKey: HUUYLRXQUZNLGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-7-methoxy-4-[(4-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 2-ethyl-7-methoxy-4-[(5-methyl-3H-imidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 2-ethyl-7-methoxy-4-[(4-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32022765
• LogD (pH = 7.4): 1.8291769
• Log P: 2.024247
• Molar Refractivity: 86.5373 cm^3
• Polarizability: 33.534325 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.91
• LOG S: -2.02
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 2