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

• ChemBase ID: 406118
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)Cc1c(nc[nH]1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1[nH]cnc1C)c1ccc(s1)C
• InChI: InChI=1S/C20H23N3O2S/c1-13-4-5-19(26-13)15-8-16-10-23(11-17-14(2)21-12-22-17)6-7-25-20(16)18(9-15)24-3/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,21,22)
• InChIKey: QUWDXIZEBJLXFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-4-[(4-methyl-1H-imidazol-5-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 9-methoxy-4-[(5-methyl-3H-imidazol-4-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 9-methoxy-4-[(4-methyl-1H-imidazol-5-yl)methyl]-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.05538
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8607655
• LogD (pH = 7.4): 3.061574
• Log P: 3.1553838
• Molar Refractivity: 104.6769 cm^3
• Polarizability: 41.214848 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: 2.84
• LOG S: -3.31
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4