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

• ChemBase ID: 618245
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: n1c(c[nH]c1C)CN1Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(Cc2c[nH]c(n2)C)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C17H23N3O2/c1-4-15-11-20(10-14-8-18-12(2)19-14)9-13-7-16(21-3)5-6-17(13)22-15/h5-8,15H,4,9-11H2,1-3H3,(H,18,19)
• InChIKey: VVLDTHBMWKDKPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.442434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56922174
• LogD (pH = 7.4): 2.0260453
• Log P: 2.1774123
• Molar Refractivity: 85.9868 cm^3
• Polarizability: 33.532803 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: 2.96
• LOG S: -2.45
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 2